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  • Theoretical, Physical and Computational Chemistry  (1,576)
  • Engineering General  (1,423)
  • 42.75
  • 1995-1999  (3,027)
Collection
Keywords
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Years
Year
  • 1
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    Notes on Menippus and Issikia from Sumatra and Java, Indonesia (Coleoptera: Chrysomelidae: Galerucinae) (1999)
    In:  Zoologische Mededelingen (00240672) vol.73, 1-11 (1999) p.187
    Details
    Publication Date: 2007-01-23
    Description: Menippus philippinensis Jacoby, 1894, is reported from Java, and Issikia clarki (Jacoby, 1884) comb. nov., from Sumatra.
    Keywords: Coleoptera ; Chrysomelidae ; Galerucinae ; Menippus ; Issikia ; Issikia clarki ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
    Type: Article / Letter to the editor
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  • 2
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    Nieuwe en oude vindplaatsen van de roofvlieg Machimus cowini in Nederland (Diptera: Asilidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.143
    Details
    Publication Date: 2007-01-10
    Description: New and old records of the robberfly Machimus cowini in the Netherlands (Diptera: Asilidae) Until recently, Machimus cowini (Hobby, 1943) was known from just one record in the Netherlands. An examination of Dutch specimens of the similar M. cingulatus revealed specimens of M. cowini from five new localities. The records are concentrated on the island Ameland and along the rivers Waal and Maas. On Ameland, M. cowini probably occurs in coastal dunes. Near Nijmegen the species was found in grassy vegetation on floodplains and on riverdunes near the river.
    Keywords: Insecta ; Diptera ; Asilidae ; Machimus cowini ; Nederland ; Verspreiding ; Biotopen ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 3
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    The Palaearctic species of the genus Diachasmimorpha Viereck (Hymenoptera: Braconidae: Opiinae) (1999)
    In:  Zoologische Mededelingen (00240672) vol.73, 1-11 (1999) p.1
    Details
    Publication Date: 2007-01-23
    Description: Two new species of the genus Diachasmimorpha Viereck, 1913 (Braconidae: Opiinae) are described: D. feijeni spec. nov. from Bhutan (reared from Bactrocera minax (Enderlein) (Diptera: Tephritidae) in fruits of Citrus reticulata Blanco (mandarin)) and D. budrysi spec. nov. from Far East Russia. A key to the Palaearctic species is added, including two similar species (Fopius alternatae (Tobias, 1977), and F. myolejae (Tobias, 1977)).
    Keywords: Hymenoptera ; Braconidae ; Opiinae ; Diachasmimorpha ; Palaearctic ; Bhutan ; Russia ; key ; Diptera ; Citrus reticulata ; Bactrocera minax ; Tephritidae ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
    Type: Article / Letter to the editor
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  • 4
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    Pemphredon montana, een nieuwe graafwesp voor Nederland (Hymenoptera: Specidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.142
    Details
    Publication Date: 2007-01-10
    Description: Pemphredon montana, new to The Netherlands (Hymenoptera: Sphecidae) In 1998 Pemphredon montana Dahlbom, 1845 was recorded for the first time in the Netherlands. The species was found nesting in the insulating material of a caravan in the northernmost part of the province of Overijssel.
    Keywords: Insecta ; Hymenoptera ; Sphecidae ; Crabronidae ; Pemphredon montana ; Nederland ; Verspreiding ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 5
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    Porcellium conspersum, een in Nederland zeer zeldzame landpissebed van vochtige bossen (Crustacea: Isopoda: Oniscoidea) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.140
    Details
    Publication Date: 2007-01-10
    Description: The influence of recent inundations on the distribution pattern of the isopod Eluma purpurascens in the province of Zeeland (Crustacea: Isopoda: Oniscoidea) Small scale mapping of Eluma purpurascens Budde-Lund, 1885 in the province of Zeeland revealed a remarkable distribution pattern. The species proved to be absent in parts which have been inundated during and after the second world war. This study shows that for the interpretation of distribution patterns the history of the study area should be considered.
    Keywords: Arthropoda ; Crustacea ; Isopoda ; Oniscoidea ; Nederland ; Verspreiding ; Biotopen ; Herkenning ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 6
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    Faunistiek en ecologie van het zweefvliegengenus Epistrophe in Nederland (Diptera: Syrphidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.33
    Details
    Publication Date: 2007-01-09
    Description: Faunistics and ecology of the syrphid genus Epistrophe in The Netherlands (Diptera: Syrphidae) Ten species of Epistrophe have been found in the Netherlands, two of which, E. cryptica and E. similis, are recorded here for the first time. The distribution, changes in distribution and ecology of the species were investigated and are illustrated by distribution maps and diagrams of the flight period. In all species, except E. eligans, females were observed more than males. Furthermore, females seem to be active later in the season than males. It is discussed that this is probably caused by the differences in behaviour between the males of the species.
    Keywords: Insecta ; Diptera ; Syrphidae ; Epistrophe ; Fenologie ; Verspreiding ; Biologie ; Nederland ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 7
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    De sneeuwspringer Boreus hyemalis in Nederland (Mecoptera: Boreidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.1
    Details
    Publication Date: 2007-01-26
    Description: Until recently Boreus hyemalis was considered to be a rare species in The Netherlands. It was only known from a few localities in The Netherlands in the provinces of Noord-Holland, Zuid- Holland, Utrecht, Gelderland and Drenthe. The last few years many new populations have been discovered. In this paper the first records for the provinces of Limburg, Noord-Brabant and Overijssel are presented. The species seems to prefer scarcely vegetated patches in sanddunes, dominated by greyhair grass Corynephorus canescens and the moss Polytrichum piliferum. It proved to be relatively easy to find, when the right places were searched in the right period (October until February).
    Keywords: Insecta ; Mecoptera ; Boreidae ; Boreus hyemalis ; Sneeuwspringer ; Verspreiding ; Nederland ; Biotopen ; Biologie ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 8
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    The genus Bryotropha in the Netherlands (Lepidoptera: Gelechiidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.79
    Details
    Publication Date: 2007-01-10
    Description: Het genus Bryotropha in Nederland (Lepidoptera: Gelechiidae) Het genus Bryotropha staat bekend als een notoir lastig geslacht van kleine bruine motjes. Die moeilijkheid komt door de variatie, maar vooral ook door gebrek aan bruikbare beschrijvingen. Met dit artikel zijn de negen Nederlandse soorten te determineren. Vanwege het gebrek aan determinatieliteratuur in heel Europa is het in het Engels geschreven. Behalve de maar één keer waargenomen B. domestica, zijn de meeste soorten vrij gewone verschijningen in ons land, zoals uit de kaarten blijkt.
    Keywords: Insecten ; Lepidoptera ; Gelechiidae ; Verspreiding ; Nederland ; Fenologie ; Waardplanten ; Biotopen ; Determinatiesleutel ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 9
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    De valkruidmineervlinder Digitivalva arnicella in Nederland: herontdekking en behoud (Lepidoptera: Plutellidae: Acrolepiinae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.15
    Details
    Publication Date: 2007-08-06
    Description: The occurrence of Digitivalva arnicella in the Netherlands: rediscovery and conservation (Lepidoptera: Plutellidae: Acrolepiinae) Digitivalva arnicella (Heyden, 1863), previously only known from two localities before 1902, has been rediscovered in eight localities in the northern part of the Netherlands (province of Drenthe) on its host Arnica montana. On the basis of leafmines, found in old herbarium collections, it can be concluded that the species was once widespread within the range of its host in the northern and eastern parts of the Netherlands and has apparently been overlooked by entomologists since. D. arnicella is a much endangered species in the Netherlands, because of the dramatic decline of its host. Two of the eight discovered populations have been lost since their discovery in the first half of the 1990’s. Systematics and life history of the species are described and illustrated, the distribution is mapped and advise for management of its sites are given. The current management of some populations of Arnica, by mowing the site completely in August, is disastrous for the young caterpillars, mining the leaves.
    Keywords: Acrolepiinae ; Plutellidae ; Yponomeutoidea ; Digitivalva ; Netherlands ; conservation ; Arnica ; Digitivalva arnicella ( Plutellidae- ) ; Habitat management ; Endangered status ; effect of food plant shortage ; conservation proposals ; Food plants ; Arnica montana ; effect on decline to endangered status ; Decline-to-endangered-status ; influences-and-conservation ; Netherlands ; Distribution ; population dynamics and conservation ; endangered species ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
    Type: Article / Letter to the editor
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  • 10
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    De boskrekel Nemobius sylvestris in de duinen bij Bergen (Noord-Holland) (Orthoptera) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.91-93
    Details
    Publication Date: 2007-01-09
    Description: Nemobius sylvestris in the dunes near Bergen (Orthoptera) A large population of Nemobius sylvestris (Bosc, 1792) has been found in the dunes near Bergen (Noord-Holland), 60 km northwest of the nearest known site in the Gooi-area. This discovery sheds new light on a specimen from Bergen found in a collection, which was thought to be mislabelled.
    Keywords: Insecta ; Orthoptera ; Gryllidae ; Nemobius sylvestris ; Nederland ; Verspreiding ; Biotopen ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 11
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    Interessante libellenwaarnemingen in 1998 (Odonata) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.85
    Details
    Publication Date: 2007-01-09
    Description: Interesting new records of Odonata in the Netherlands in 1998 A survey of the most interesting observations on Dutch Odonata is presented. During the Odonata Recording Scheme many new records of rare species have become available. Gomphus flavipes, G. vulgatissimus, Anax parthenope, Sympetrum pedemontanum and S. depressiusculum seem to become more common. The status of some threatened species is elucidated: Calopteryx virgo, Sympecma paedisca, Coenagrion hastulatum and Cordulegaster boltonii.
    Keywords: Insecta ; Odonata ; Verspreiding ; Nederland ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 12
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    The West Palaearctic species of the subfamily Paxylommatinae (Hymenoptera: Ichneumonidae), with special reference to the genus Hybrizon Fallén (1999)
    In:  Zoologische Mededelingen (00240672) vol.73, 1-11 (1999) p.11
    Details
    Publication Date: 2007-01-23
    Description: The West Palaearctic species of the subfamily Paxylommatinae are reviewed and the species of the genus Hybrizon Fallén, 1813, from the Palaearctic region are keyed. Hybrizon juncoi (Ceballos, 1957) is recognized as a valid species, a neotype is designated for Hybrizon latebricola Nees, 1834, and a lectotype is designated for Plancus apicalis Curtis, 1833. Paxylomma grandis Rudow, 1883, Ogkosoma schwarzi Haupt, 1913, and Eurypterna arakawae Matsumura, 1918, are new junior synonyms of Eurypterna cremieri (de Romand, 1838).
    Keywords: Ichneumonidae ; Paxylommatinae ; Hybrizon ; Ghilaromma ; Eurypterna ; keys ; distribution ; Palaearctic ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 13
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    The genus Scrobipalpa in the Netherlands (Lepidoptera: Gelechiidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.29
    Details
    Publication Date: 2007-01-10
    Description: Het genus Scrobipalpa in Nederland (Lepidoptera: Gelechiidae) Scrobipalpa is een geslacht van kleine, lastig uit elkaar te houden motjes. In heel Europa zijn ongeveer 70 soorten bekend. Doorgaans zijn de vleugels bruin- of grijsachtig met een tekening van stippels en strepen die bovendien erg kan variëren. Hierdoor kunnen de individuele soorten vaak moeilijk herkend worden. Aan de hand van de genitaliën kunnen soorten wel allemaal gedetermineerd worden. Omdat de literatuur over deze groep niet erg toegankelijk is en bestaande beschrijvingen soms erg onvolledig zijn, wordt dit artikel in het Engels geschreven. Met dit artikel zijn de elf Nederlandse soorten te determineren. De meeste hiervan zijn min of meer gebonden aan de kust. Van alle soorten worden naast beschrijvingen van de vleugeltekening en de genitaliën, ook de verspreiding, de biologie en de ecologie gegeven.
    Keywords: Insecta ; Lepidoptera ; Scrobipalpa ; Verspreiding ; Biotopen ; Fenologie ; Herkenning ; Determinatiesleutel ; Waardplanten ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 14
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    Cheilosia caerulescens in Nederland in 1998 (Diptera: Syprhidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.93
    Details
    Publication Date: 2007-01-09
    Description: New records of Cheilosia caerulescens in the Netherlands (Diptera: Syrphidae) Cheilosia caerulescens is a rare hoverfly in The Netherlands. Until 1998 only four records were known, the first in 1986. In 1998 the species was found on three new and one old locality. The record from Heemstede (province of Noord-Holland) is among the northernmost in the European distribution of this species. Three of the four records originate from gardens.
    Keywords: Insecta ; Diptera ; Syrphidae ; Cheilosia caerulescens ; Nederland ; Verspreiding ; Biotopen ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 15
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    Dansmuggen in natuurontwikkelingsgebieden (Chironomidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.89
    Details
    Publication Date: 2007-01-09
    Description: Chironomidae in newly created nature reserves In a newly created nature reserve near Eindhoven many interesting species of Chironomidae were found. Several new species to the Dutch fauna were identified and one species (of the genus Neozavrelia) proved to be new to science. The fauna of these young habitats is poorly known, but proves to be very interesting.
    Keywords: Insecta ; Chironomidae ; Verspreiding ; Biotopen ; Nederland ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 16
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    Four new species of Pteromalus Swederus (Hymenoptera: Chalcidoidea: Pteromalidae) and redescriptions of three other species (1999)
    In:  Zoologische Mededelingen (00240672) vol.73, 1-11 (1999) p.165
    Details
    Publication Date: 2007-01-23
    Description: A key to the European species of the Pteromalus altus group is presented. The relationship between this group and species of the genus Euphorbia (Euphorbiaceae) is confirmed. One new species: P. villosae, associated with Euphorbia villosa Waldst. & Kit.is presented. Two new species of the albipennis group: Pteromalus almeriensis and P. costulata are presented. In addition one species of the P. vibulenus group: P. tethys is added. Information on P. sylveni Hedqvist, P. osmiae Hedqvist and P. discors Graham is given.
    Keywords: Chalcidoidea ; Pteromalidae ; Pteromalus ; new species ; redescriptions ; Spain ; Portugal ; France ; Greece ; Euphorbia ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 17
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    The Egyptian species of Encarsia (Hymenoptera: Aphelinidae): a preliminary review (1999)
    In:  Zoologische Mededelingen (00240672) vol.73, 1-10 (1999) p.131
    Details
    Publication Date: 2007-01-23
    Description: The species of Encarsia Foerster (Hymenoptera: Aphelinidae) known from Egypt are revised. A total of 14 species are treated, including one new species. E. indifferentis Mercet, 1929, is synonymised with E. inaron (Walker, 1839). All species are fully described or diagnosed, and illustrated. Host records, and species-distributions outside Egypt, are given.
    Keywords: Egypt ; Encarsia ; Aleyrodidae ; Aphelinidae ; Diaspididae ; parasitoids ; biological control ; natural enemies ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 18
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    Bijzondere kevervondsten in Nederland (Coleoptera: Staphylinidae, Nitidulidae, Dermestidae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.133
    Details
    Publication Date: 2007-01-10
    Description: Interesting records of beetles in The Netherlands (Coleoptera: Staphylinidae, Nitidulidae, Dermestidae) Tachyporus quadriscopulatus Pandellé, 1869 has been recorded for the second time in the Netherlands at Arcen and Velden, province of Limburg. After 27 years, a third record of Carpophilus marginellus Motschulsky, 1858 can be reported from St. Geertruid, in the southern part of the province of Limburg. One specimen was found outdoors, in a wood. One specimen of Anthrenocerus australis Hope, 1843 was also found outdoors, in Oost- Maarland also in southern Limburg, sitting on a flower in a meadow.
    Keywords: Insecta ; Coleoptera ; Staphylinidae ; Nitidulidae ; Dermestidae ; Nederland ; Verspreiding ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 19
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    Dagvlinders in 1998: nog steeds onder druk (Lepidoptera: Rhopalocera) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.127
    Details
    Publication Date: 2007-01-10
    Description: Butterflies in the Netherlands still under pressure (Lepidoptera: Rhopalocera) New information on the Dutch Rhopalocera fauna since the distribution atlas of Tax (1989) is presented. Coenonympha pamphilus was common in large parts of the Netherlands, but has declined dramatically. C. arcania is now formally extinct in our country. An extensive research showed that Maculinea alcon ericae has dissappeared from many sites. Furthermore the smallest of the two remaining populations of Heteropterus morpheus seems to have gone extinct. On the other hand, Callophrys rubi, has colonized new territory. Lampidus boeticus, was observed once as an adult and once a caterpillar was found between snow peas from Egypt. Colias croceus was very abundant in 1998. The reintroductions of Maculinea teleius and M. nausithous in 1990 appear to have been successful.
    Keywords: Insecta ; Lepidoptera ; Rhopalocera ; Verspreiding ; Bedreiging ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 20
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    De edelherthorzel Cephenemyia auribarbis gekweekt (Diptera: Oestridae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.9 (1999) p.109
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    Publication Date: 2007-01-10
    Description: The rearing of the botfly Cephenemyia auribarbis (Diptera: Oestridae) After several failures we finally succeeded in rearing botflies Cephenemyia from third-instar larvae. From a red deer shot at 13 March 1998 about one hundred larvae of Cephenemyia auribarbis (Meigen, 1824) were collected. Ten individuals reached the pupal stage. After 22 days, one fullgrown male died in the pupa, and two males emerged and lived for 17 and 18 days respectively. This is one of the few recorded succesful attempts to rear botflies.
    Keywords: Insecta ; Diptera ; Oestridae ; Cephenemyia auribarbis ; Nederland ; Verspreiding ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 21
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    Een nieuwe vondst van het locomotiefje Chorthippus apricarius in Nederland (Orthoptera) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.90
    Details
    Publication Date: 2007-01-09
    Description: A new record of Chorthippus apricarius in the Netherlands (Orthoptera) Chorthippus apricarius is a very rare grasshopper in The Netherlands. Only three, very widely separated sites are known. In 1998 a small new population has been found in a roadside verge, 2 km southwest of the southernmost site in the south of the province of Limburg.
    Keywords: Insecta ; Orthoptera ; Acrididae ; Chorthippus apricarius ; Locomotiefje ; Verspreiding ; Biotopen ; Nederland ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 22
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    Naamlijst van de glanskevers van Nederland en het omliggende gebied (Coleoptera: Nitidulidae & Brachypteridae) (1999)
    In:  Nederlandse Faunistische Mededelingen (01692453) vol.8 (1999) p.11
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    Publication Date: 2007-01-09
    Description: Checklist of the Nitidulidae and Brachypteridae (Coleoptera) of the Netherlands and surrounding regions An annotated checklist of the Nitidulidae and Brachypteridae of the Netherlands and surrounding regions is presented, based mainly on literature research. Since the list of Brakman seven new species to the Netherlands have been published. One of these species, Pocadius adustus, is listed here for the first time. Major nomenclatorial changes, published elsewhere, have been implemented. The list contributes to the faunistic work of the European Invertebrate Survey - The Netherlands. A separate list of hostplants of the Nitidulidae and Brachypteridae is presented.
    Keywords: Insecta ; Coleoptera ; Nitidulidae ; Brachypteridae ; Glanskevers ; Verspreiding ; Waardplanten ; Biologie ; Naamlijst ; Nederland ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 23
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    Galeruca malakkana spec. nov. from Malaysia (Coleoptera: Chrysomelidae: Galerucinae) (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.101
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    Publication Date: 2007-01-26
    Description: Galeruca malakkana spec. nov., a new species is described from Malaysia.
    Keywords: Coleoptera ; Chrysomelidae ; Galerucinae ; Galeruca ; new species ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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  • 24
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    Bobekoides gen. nov. (Hymenoptera: Braconidae: Alysiinae) from South Africa (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.105
    Details
    Publication Date: 2007-01-23
    Description: A new genus of the subfamily Alysiinae (Braconidae) is reported from South Africa (Bobekoides gen. nov.; type species: Bobekoides fulvus spec. nov.), illustrated, and described. A key to the species is added. The new genus is closely related to the East Palaearctic genus Hylcalosia Fischer, 1967.
    Keywords: Hymenoptera ; Braconidae ; Alysiinae ; Alysiini ; Bobekoides ; Afrotropical ; South Africa ; key ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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    Synopsis of the Neotropical genus Rhodopygia Kirby, 1889 (Odonata: Libellulidae) (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.1
    Details
    Publication Date: 2007-01-23
    Description: A synopsis of the genus Rhodopygia Kirby is given. Its species are discussed and their diagnostic morphological characters elucidated by figures. The hitherto unknown females of R. hinei Calvert and R. pruinosa Buchholz are described. A key to the species is provided.
    Keywords: Libellulidae ; Rhodopygia ; Central and South America ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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    Phaenocarpa helophilae spec. nov. (Hymenoptera: Braconidae), a gregarious parasitoid of Helophilus larvae (Diptera: Syrphidae), with notes on related species (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.15
    Details
    Publication Date: 2007-01-23
    Description: For the first time a gregarious parasitoid belonging to the genus Phaenocarpa Foerster, 1862 (Braconidae: Alysiinae) is reported, and described as P. helophilae spec. nov. from England. The first record of Chloropidae as host for a Phaenocarpa species is given; P. livida (Haliday, 1838) reared from Calamoncosis (Rhaphiopyga) glyceriae Nartshuk, 1958. Sathra debilis Foerster, 1862, is synonymised with P. livida (Haliday). Additionally, Phaenocarpa curticauda spec. nov. from The Netherlands is described and fully illustrated. A lectotype is designated for Alysia pectoralis Zetterstedt, 1838, and Phaenocarpa rufoflava Papp, 1968, is recognised as a valid species.
    Keywords: Hymenoptera ; Braconidae ; Alysiinae ; Alysiini ; Phaenocarpa ; Diptera ; Syrphidae ; Chloropidae ; Helophilus ; Calamoncosis ; Europe ; Palaearctic ; distribution ; biology ; gregarious ; 42.75
    Repository Name: National Museum of Natural History, Netherlands
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    Cladistics and biogeography of the assassin bug genus Rasahus Amyot & Serville (Heteroptera: Reduviidae: Peiratinae) (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.73
    Details
    Publication Date: 2007-01-23
    Description: The assassin bug genus Rasahus Amyot & Serville (Heteroptera: Reduviidae: Peiratinae) comprises 26 Neotropical species. A cladistic analysis of the genus was carried out using 63 characters from external morphology, body vestiture, and male and female genitalia, with the species considered as terminal taxa. The analysis yielded 149 equally parsimonious cladograms, each with 206 steps, CI = 0.35, and RI = 0.60; the successive weighting procedure resulted in eight cladograms (CI = 0.79 and RI = 0.91). In the strict consensus cladogram, two major clades are delimited: one comprising the species R. rufiventris, R. hamatus, R. arcitenens, R. arcuiger, R. amapaensis, R. thoracicus, R. biguttatus, R. argentinensis, R. limai, R. grandis, and R. angulatus; and the other with R. castaneus, R. aeneus, R. scutellaris, R. maculipennis, R. brasiliensis, R. sulcicollis, R. surinamensis, R. albomaculatus, R. guttatipennis, R. atratus, R. peruensis, R. costarricensis, R. bifurcatus, R. flavovittatus, and R. paraguayensis. A cladistic biogeographic analysis of the provinces of the Neotropical subregion, considering distributional data of the species of Rasahus and three other genera of Peiratinae (Eidmannia, Melanolestes, and Thymbreus) was carried out. Four general area cladograms were obtained applying programs COMPONENT 2.0 and TASS. The most parsimonious general area cladogram (= implying fewer items of error) was obtained with COMPONENT 2.0 minimizing the number of leaves added, and shows the sequence (Desierto, (Caatinga, (Cerrado, (Chacoan, (Caribbean, Amazonian), (Paranaense, Atlantic))))). This sequence of area relationships is congruent with the history previously hypothesized for the subregion, where the development of an open vegetated diagonal (comprising the Chacoan, Cerrado, and Caatinga provinces) due to the aridification induced by the gradual uplift of the Andes, separated the former Amazonian forest in a northwestern part (Caribbean plus Amazonian provinces) and a southeastern part (Paranaense plus Atlantic provinces).
    Keywords: Cladistics ; biogeography ; Rasahus ; Heteroptera ; 42.75
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    Revisionary notes on Bentonia van Achterberg, 1992 (Hymenoptera: Braconidae: Orgilinae) with description of two new species (1998)
    In:  Zoologische Mededelingen (00240672) vol.72, 1-10 (1998) p.51
    Details
    Publication Date: 2007-01-26
    Description: Two new species of the genus Bentonia van Achterberg, 1992 (Braconidae: Orgilinae) (B. inca from Peru and B. xochiquetzalis from Mexico) are described and partly illustrated. A third undescribed species was found for which some characters are listed. The distribution of B. scutellaris van Achterberg, 1992, is extended west to Peru and B. longicornis van Achterberg, 1992, north to Venezuela. An identification key is added.
    Keywords: Braconidae ; Orgilinae ; Bentonia ; Peru ; Mexico ; Venezuela ; key ; 42.75
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    The Menschutkin reaction of benzyl p-toluenesulfonates with N,N-dimethylanilines. Evidence for the duality of SN1 and SN2 mechanisms (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 254-260 
    Details
    ISSN: 0894-3230
    Keywords: Menschutkin reaction ; duality of SN1, SN2 mechanisms ; benzyl tosylates ; Yukawa-Tsuno equation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The rate data for the Menschutkin reaction between strongly activated Z-substituted benzyl p-toluenesulfonates and Y-substituted N,N-dimethylanilines in acetonitrile at 35 °C fit the equation, kobs  =  k1 + k2 [DMA], which is consistent with concurrent first- and second-order processes. The k1 and k2 values for each substrate were separated based on the above equation. The SN1 rate constant, k1, is unaffected by the nature of the nucleophile, whereas the SN2 rate constant, k2, increased with the electron-donating substituent of the N,N-dimethylaniline. The substituent effect on the k1 values is linearly correlated by the Yukawa-Tsuno equation with ρ  =  -5.2 and r  =  1.3. The unimolecular reaction can be regarded as a classical SN1 mechanism. In contrast, that on the k2 values shows an upward curvature when analyzed by the Brown σ+ treatment. These results are ascribed to the simultaneous and independent occurrence of SN1 and SN2 mechanisms in the present Menschutkin reaction. © 1998 John Wiley & Sons, Ltd.
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    Editorial (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 231-231 
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    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: No Abstract
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    Solvent effects on infrared spectroscopic and calorimetric characteristics of aliphatic ketones in binary solvent mixtures (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 283-289 
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    ISSN: 0894-3230
    Keywords: calorimetry ; IR spectra ; ketones ; solvation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Solution enthalpies of n-hexane, acetone, butan-2-one and octan-2-one in a series of tetrachloromethane-acetonitrile mixtures and the carbonyl stretching absorption frequencies in the IR spectra of these ketones were determined. It was found that over the whole range of concentrations (varying from neat tetrachloromethane up to neat acetonitrile) the solvation enthalpy of these compounds can be obtained additively from the contributions of the alkyl and carbonyl fragments. The solvent effect on the solvation enthalpy of the carbonyl group was found to be satisfactorily correlated with the corresponding IR frequency shifts of the C=O group. It was also found that the sensitivities of the carbonyl IR frequencies to the solvent composition are different for various ketones. From both IR and calorimetric data, the preferential solvation parameters were evaluated. The differences between the IR spectroscopic and calorimetric data are discussed. © 1998 John Wiley & Sons, Ltd.
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    Solvent effects on C=O stretching frequencies of some 1-substituted 2-pyrrolidinones (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 261-272 
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    ISSN: 0894-3230
    Keywords: 1-substituted 2-pyrrolidinones ; C=O stretching frequencies ; solvent effects ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: In an effort to model solute-solvent interactions, the C=O stretching frequencies of five 1-substituted 2-pyrrolidinones and four other carbonyl-containing compounds were measured for 30 common solvents. These were then correlated with four empirical parameter sets and one theoretical (computational) parameter set. While an empirical parameter set gave the best correlation equations, the theoretical parameter equations are physically and statistically significant. Solvent volume, polarizability and hydrogen bond donor acidity (capacity) terms are significant in the correlation equations. © 1998 John Wiley & Sons, Ltd.
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    Molecular orbital calculations on the P - S bond cleavage step in the hydroperoxidolysis of nerve agent VX (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 232-240 
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    ISSN: 0894-3230
    Keywords: P - S bond cleavage ; hydroperoxidolysis ; nerve agent VX ; molecular orbital calculations ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The P - S bond cleavage process in the hydroperoxidolysis of a model system for the nerve agent VX was studied using ab initio and semiempirical molecular orbital methods. Aqueous solvation effects were included through single-point calculations using the semiempirical SM5.2PD/A continuum solvation model and geometries optimized at the HF/MIDI! level of theory. The predominant pathway for P - S bond cleavage involves pseudorotation of a low-energy trigonal bipyramidal intermediate followed by apical ligand ejection. In aqueous solution, the free energy barriers for these processes are found to be 14.3 and 4.6 kcal mol-1, respectively, with electronic energies calculated at the MP2/cc-pVDZ//HF/MIDI! level of theory. By comparison with another continuum model of solvation (PCM), it is concluded that the SM5.2PD/A model performs well even for hypervalent phosphorus species, in spite of not having included any such molecules in the model's parameterization set. © 1998 John Wiley & Sons, Ltd.
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    Gas-phase thermolysis of N-methyl-N-phenyl-tert-butylsulfenamide and morpholinyl-tert-butylsulfenamide (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 407-410 
    Details
    ISSN: 0894-3230
    Keywords: gas-phase thermolysis ; N-methyl-N-phenyl-tert-butylsulfenamide ; morpholinyl-tert-butylsulfenamide ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: N-Methyl-N-phenyl-tert-butylsulfenamide (MPSA) and morpholinyl-tert-butylsulfenamide (MOSA) were thermolyzed in a stirred-flow reactor at temperatures of 340-390 °C and pressures of 7-13 Torr, using toluene as carrier gas, at residence times of 0.3-1.3 s. Isobutene was formed in 99% yield through first-order reactions having the following Arrhenius parameters (A,s-1, Ea, kJ mol-1): MPSA, log A  =  12.41 ± 0.02, Ea  =  158.8 ± 0.2; MOSA, log A  =  12.91 ± 0.22, Ea  =  159 ± 3. It is proposed that the elimination of isobutene takes place by unimolecular reaction mechanisms involving polar, four-center cyclic transition states, forming S-unsubstituted thiohydroxylamines as co-products. Thermochemical parameters, estimated by semiempirical AM1 calculations, are reported for the latter and for the parent molecules. © 1998 John Wiley & Sons, Ltd.
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    NMR and semi-empirical study of the tautomerism of­2,2′-bisbenzimidazolyl (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 411-418 
    Details
    ISSN: 0894-3230
    Keywords: 2,2′-bisbenzimidazolyl ; tautomerism ; NMR ; semi-empirical calculations ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A dynamic NMR study of the tautomerism of 2,2′-bisbenzimidazolyl in DMSO-d6 and a mechanistic interpretation of the process, based on a stepwise, single-proton transfer and formation of a zwitterionic intermediate, are presented. This interpretation is substantiated by semi-empirical calculations of the postulated intermediate and transition state, that yield results which are compared with previous studies on related aliphatic systems. © 1998 John Wiley & Sons, Ltd.
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    Effects of sulfenyl, sulfinyl and sulfonyl groups on acidities and homolytic bond dissociation energies of adjacent C - H and N - H bonds (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 397-406 
    Details
    ISSN: 0894-3230
    Keywords: bond dissociation energy ; acidity ; phenylsulfenylamides ; phenylsulfenylanilides ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Acidities and bond dissociation energies (BDEs) of the N-H bond in two phenylsulfenylamides, PhSNHBz and PhSNH-t-Bu, and four phenylsulfenylanilides, 4-GC6H4NHSPh, where G  =  MeO, H, Br and CN, were measured in order to compare the effects of substituents on acidities and BDEs of N - H bonds with those of C - H bonds. The effects of PhS groups on acidities and BDEs in a series of C - H acids were found to be comparable to those on acidities and BDEs of PhS in a similar series of N - H acids. Comparisons were also made of the effects of changing the oxidation state of sulfur in the series PhS, PhSO and PhSO2 on the acidities and BDEs of adjacent N - H and C - H bonds in weak acids. Hammett-type plots of pKHA values for phenyl benzyl sulfones (4-GC6H4CH2SO2Ph) and phenylsulfenylanilides (4-GC6H4NHSPh) were linear vs σp- values. A linear plot was obtained and explained for a plot of BDE of the N - H bonds in remotely substituted phenylsulfonylanilides with σ+ values. Plots of BDEs vs Eox(A-) were also linear for 4-substituted phenylsulfenylanilides (4-GC6H4NHSPh), phenylsulfonylanilides (4-GC6H4NHSO2Ph) and phenyl benzyl sulfones (4-GC6H4CH2SO2Ph). © 1998 John Wiley & Sons, Ltd.
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    17O NMR studies on α-diamides (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 387-391 
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    ISSN: 0894-3230
    Keywords: α-diamides ; 17O NMR ; conformation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: 17O NMR spectra of several α-diamides were obtained at natural isotopic abundance in acetonitrile solution in order to study the conformations of these compounds in solution. The 17O NMR shifts vary with the intercarbonyl dihedral angle α in a sense opposite to that observed for α-diketones. © 1998 John Wiley & Sons, Ltd.
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    Theoretical study of the tautomerism of 8-azaadenine (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 392-396 
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    ISSN: 0894-3230
    Keywords: 8-azaadenine ; tautomerism ; theoretical study ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The prototropic tautomerism of 8-azaadenine (azaade) was studied theoretically by means of ab initio methods, in both the gas phase and aqueous solution. A number of tautomeric forms were not included in the calculations after applying a stepwise elimination procedure based on both AM1 and HF/6-31G* energy values. The tautomers 9H-azaade, 8H-azaade and 7H-azaade survived to this elimination and their optimized geometries and energies were calculated at the MP2/6-31*//HF/6-31G* level. To include the solvent effects, two self-consistent reaction field method were used: (1) Onsager's SCRF with multipolar expansion up to the hexadecapolar term and (2) the isodensity polarizable continuum method (IPCM). Both methods produce similar results, although the latter represents better the situation in aqueous solution. The stability order in solution, 8H- 〉 9H- 〉 7H-azaade, differs slightly from that found in the gas phase, implying that in general the electrostatic effects in solution are important, but the intrinsic stability of these species in the gas phase overcomes the solvent effect. © 1998 John Wiley & Sons, Ltd.
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    Editorial (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 377-377 
    Details
    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: No abstract.
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    Electrochemical study of the π* probe dye 5-nitro-5′-dimethylamino-2,2′-bisthiophene (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 419-425 
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    ISSN: 0894-3230
    Keywords: 5-nitro-5′-dimethylamino-2,2′-bisthiophene ; π* probe dye ; cyclic voltammetry ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Cyclic voltamograms of the solvatochromic dye 5-nitro-5′-dimethylamino-2,2′-bisthiophene (1), introduced recently as a sensitive π* probe, were recorded in different solvents. An EPR spectrum of the anionic radical of 1 in DMSO was obtained and compared with other spectra of analogous substituted bisthiophene radicals. It was found that the presence of a donor- acceptor pair of substituents in 1-⋅ reduces significantly the rotational barrier of the radical compared with the unsubstituted bithienyl radical anion 2-⋅. This is the result of an electronic repulsion between the donor ring fragment and the added electron in the coplanar radical, which does not exist in 2-⋅. © 1998 John Wiley & Sons, Ltd.
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    Host-guest interactions of calix[4]resorcinarenes with benzene derivatives in conditions of reversed-phase high-performance liquid chromatography. Determination of stability constants (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 426-437 
    Details
    ISSN: 0894-3230
    Keywords: calix[4]resorcinarenes ; organophosphorus compounds ; solvatophobic interactions ; host-guest complexation ; high-performance liquid chromatography ; x-ray analysis ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Reversed-phase high-performance liquid chromatography [LiChrosorb RP-18,UV detection at 254 nm and acetonitrile-water (86:14,v/v) as mobile phase] was applied to studies of the host-guest complexation of tetraalkylcalix[4]resorcinareneoctols and their upper rim phosphoryl, sulfonyl and dialkylaminomethyl derivatives with some aromatic guests in the mobile phase. It was shown that the formation of the inclusion complexes results in changes in the retention of aromatic guests and improves their separation. Stability constants of the complexes were calculated from the dependences of the l/k′ values of the aromatic guest on the concentration of the calix[4]resorcinarene in the mobile phase. The molecular structure of 4,6,16,18-tetrahydroxy-10,12,22,24-tetrakis(dipropoxyphosphoryloxy)-2,8,14,20-tetramethylcalix[4]resorcinarene (12) was determined. Crystal data for 12 are P21/n, a  =  16.708(9) Å, b  =  18.683(6) Å, c  =  20.243(5) Å, β  =  95.75(3)°, V  =  6287(4) Å3 and Z  =  4. Compound 12 exists in a boat conformation, in which two opposite unsubstituted resorcinol rings of the macrocyclic skeleton lie in the plane formed by four methine bridges and two diphosphorylated rings are perpendicular to the plane. © 1998 John Wiley & Sons, Ltd.
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    Ab initio and molecular mechanics (MM3) calculations on alkyl- and arylboronic acids (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 378-386 
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    ISSN: 0894-3230
    Keywords: alkylboronic acids ; arylboronic acids ; ab initio ; MM3 ; molecular mechanics ; force field parameters ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The boronic acid functional group has been incorporated into various biologically important compounds. In order to study this class of compounds better with molecular mechanics, five alkyl- and arylboronic acids were calculated using ab initio methods (Spartan) at the RHF/6-31G* level. MM3 force field parameters were developed based on the theoretically calculated geometries, vibrational spectra, and torsional profiles. © 1998 John Wiley & Sons, Ltd.
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    Base-catalysed hydrolysis of γ-lactones: reactivity-structure correlations for 3-(substituted phenoxy- and thiophenoxymethylene)-(Z )-1(3H )-isobenzofuranones (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 467-474 
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    ISSN: 0894-3230
    Keywords: γ-lactones ; base-catalysed hydrolysis ; reactivity-structure correlations ; isobenzofuranones ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Rate coefficients were measured for the base-catalysed hydrolysis of a series of substituted 3-(phenoxy- or thiophenoxymethylene)-(Z)-1(3H)-isobenzfuranones (3-phenoxy- or thiophenoxymethylenephthalides) in 70% (v/v) aqueous dioxane at 30.0 °C, in addition to the carbonyl stretching frequencies in chloroform and tetrachloromethane following deconvolution and band separation, when required. The Hammett reaction constants for the alkaline hydrolysis of the 3-/4-substituted phenoxy and thiophenoxy series are ca 0.75 and 1.10, respectively. These results are related to electrostatic field and resonance effects. Successful correlations between the carbonyl stretching frequencies and substituent constants and the rates of alkaline hydrolysis were found. Computational studies using the semi-empirical AM1 method correctly model both the details of the mechanistic pathway and the substituent effects. © 1998 John Wiley & Sons, Ltd.
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    A new approach to the theoretical estimation of inductive constants (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 437-447 
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    ISSN: 0894-3230
    Keywords: inductive constants ; theoretical estimation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A new model of the inductive effect is proposed, allowing highly accurate theoretical calculations of inductive constants for a diversity of substituents, using a simple and readily available system of mathematics. According to this approach, the inductive effect of a substituent is considered in terms of the additive influence of its constituent atoms. A constant inherent capacity for inductive interaction with a reactive center (with a four-coordinate carbon atom chosen for such a center), represented by an atomic constant σA, is ascribed to each atom. Values of σA for a wide variety of atoms are determined, and their physical meaning is revealed to elucidate to a certain extent the physical nature of the inductive effect. In addition, the proposed model permits the convenient use in calculations of group constants σG characterizing the inductive power of groups. Values of σG are determined for molecular fragments that are most widely dealt with in organic chemistry, and the use of σA or σG constants and of their superposition is shown to have, in most cases, little or no effect on the accuracy and reproducibility of the results obtained. It is also shown that, in terms of the developed approach, the inductive effect of a substituent is closely associated with its conformation. Theoretical inductive constants were calculated for 427 organic, aromatic, organometallic and charged substituents, and they showed perfect correlation with the corresponding experimental values. © 1998 John Wiley & Sons, Ltd.
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    Oxidation of mandelic acid by alkaline potassium permanganate. A kinetic study (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 448-454 
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    ISSN: 0894-3230
    Keywords: mandelic acid ; alkaline permanganate ; oxidation ; kinetics ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The kinetics of the oxidation of mandelic acid (MA) by permanganate in aqueous alkaline medium at a constant ionic strength of 1.0 mol dm-3 were studied spectrophotometrically. The reaction shows first-order kinetics in [permanganate ion] and fractional order dependences in [MA] and [alkali]. Addition of products, manganate and aldehyde have no significant effect on the reaction rate. An increase in ionic strength and a decrease in dielectric constant of the medium increase the rate. The oxidation process in alkaline medium under the conditions employed in the present investigation proceeds first by formation of an alkali permanganate complex, which combines with mandelic acid to form another complex. The latter decomposes slowly followed by a fast reaction between the free radical of mandelic acid and another molecule of permanganate to give products. The reaction constants involved in the mechanism were derived. There is good agreement between the observed and calculated rate constants under different experimental conditions. The reaction was studied at different temperatures and activation parameters were computed with respect to the slow step of the proposed mechanism. © 1998 John Wiley & Sons, Ltd.
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    Selective arylation of exocyclic N-position of 2-pyrimidylnitrenium ion photolytically generated from tetrazolo-[1,5-a]pyrimidine in the presence of trifluoroacetic acid (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 478-484 
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    ISSN: 0894-3230
    Keywords: Selective arylation ; exocyclic N-position ; 2-pyrimidylnitrenium ion ; tetrazolo[1,5a]pyrimidine ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Photo-reactions of tetrazolo[1,5-a]pyrimidine (1) with benzene (2a) and substituted benzenes (2b-f) in the presence of trifluoroacetic acid (TFA) gave 2-(2-, 3- and 4-substituted anilino)pyrimidines (3-5) together with 2-aminopyridine (6) and biphenyl (7) or diarylmethanes (8b, 8c and 8e). From the effect of heavy-atom solvent on the reactions, it is reasonable to assume that 3-5 are formed via a singlet species, but 6-8 via a triplet species. The intermediacy of 2-pyrimidylnitrenium ion is consistent with the evidence derived by the above effect, by a Hammett plot with ρ = -2.9 and by effects of solvent nucleophilicity and counter-anions. The selective exocyclic N-arylation giving 3-5 is discussed. © 1998 John Wiley & Sons, Ltd.
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    Synthesis, structural, conformational and pharmacological study of esters derived from 3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9α-ol as potential analgesics (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 125-132 
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    ISSN: 0894-3230
    Keywords: 3-methyl-2, 4-diphenyl-3-azabicyclo[3.3.1]nonan-9α-ol esters ; analgesics ; synthesis ; structure ; conformation ; pharmacological assays ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A series of esters derived from 3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9α-ol (1) was synthesized and studied by 1H and 13C NMR spectroscopy, and the crystal structure of 3-methyl-2,4-diphenyl-9α-(3,5-dimethylbenzoyloxy)-3-azabicyclo[3.3.1]nonane (2) was determined by x-ray diffraction. The compounds studied display in CDCl3 a preferred flattened chair-chair conformation. This bicycle conformation is similar to that found for 2 in the crystal state. Pharmacological assays on mice were performed to evaluate drug-induced behavioral alteration, peripheral or central acute toxicity and analgesic activity. © 1998 John Wiley & Sons, Ltd.
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    Stereospecific nucleophilic trapping of encounter complexes between photoexcited 1-cyanonaphthalene and norbornadiene (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 101-108 
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    ISSN: 0894-3230
    Keywords: encounter complexes ; 1-cyanonaphthalene ; norbornadiene ; stereospecific ; nucleophilic trapping ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Photo-induced electron donor-acceptor reactions between 1-cyanonaphthalene (CNN) and norbornadiene (N) generate products of several structure types. Methanol adducts (1-3) formed in polar solvents are rationalized via the radical cation, N+·, and stereospecific (exo-) nucleophilic attack by methanol. In less polar solvents, CNN and N form [2 + 2]-cycloadducts, exclusively on the exo-face of N. In non-polar solvents containing methanol, CNN, N and methanol combine to form 1:1:1 adducts, containing the sensitizer on the endo- and the methoxy groups on the exo-face. The formation of these products is rationalized via the trapping of encounter complexes of different geometries. Any rearrangement of the norbornenyl system can be eliminated, since neither tricyclyl nor 7-methoxynorbornenyl structures are formed. Apparently, the alcohol captures an endo-encounter complex of CNN and N by attack from the exo-face, similar to the attack of methanol on N+·. © 1998 John Wiley & Sons, Ltd.
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    Gain or loss of aromaticity in Diels-Alder transition states and adducts: a theoretical investigationThis paper was presented at the Satellite Meeting on Structural and Mechanistic Organic Chemistry: A Tribute to Norman L. Allinger, held in Athens, GA, USA, June 3-7, 1997. (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 133-140 
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    ISSN: 0894-3230
    Keywords: aromaticity ; Diels-Alder transition states ; Diels-Alder adducts ; reaction mechanism ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Semiempirical, ab initio and DFT investigations on the mechanism of the Diels-Alder reactions of a set of masked dienes (ring-fused dienes), viz. o-quinodimethane, anthracene and α-vinylnaphthalene, with ethylene, and reactions of α-vinylnaphthalene with maleic anhydride and p-benzoquinone were performed with a view to understanding the role of masking factors on the activation and reaction energies. The reactions were found to occur in a concerted fashion through synchronous transition states (TSs) in the first two reactions and through asynchronous TS in the other case. Of the compounds studied, o-quinodimethane is the most reactive diene both in a kinetic and a thermodynamic sense. α-Vinylnaphthalene reacts faster with maleic anhydride than p-benzoquinone, as expected, and two possible stereoselective TSs, one endo and the other exo, have been located for the reactions of α-vinylnaphthalene with the above dienophiles. Calculations show that the relative gain or loss of aromatic stabilization of the benzonoid ring in the transition state and in the product seems to play a major role in the kinetic and thermodynamic control of these reactions. © 1998 John Wiley & Sons, Ltd.
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    Infrared spectra and conformation of methyl-substituted benzoic acidsPresented in part at the VIth International Conference on Correlation Analysis in Chemistry, Prague, 5-9 September 1994. (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 141-148 
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    ISSN: 0894-3230
    Keywords: methylbenzoic acids ; infrared spectra ; conformation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Infrared spectra of all isomers of polymethyl-substituted benzoic acids were recorded in the carbonyl and hydroxyl regions in tetrachloromethane at various concentrations and interpreted in terms of conformation. According to a plot of ν(C=O) of the monomeric form vs Hammett substituent constants σ, these compounds may be classified into two classes. Derivatives with none or only one methyl group in the ortho position are concluded to exist in an equilibrium of two planar conformations, unless the equilibrium is degenerate. Derivatives with two ortho-situated methyl groups are concluded to take up one non-planar conformation. These findings are supported by the shape of the hydroxyl and carbonyl bands, which are unsymmetrical in the former class, although they could not be reliably separated into bands pertinent to the individual conformers. This conclusion is at variance with the common interpretation which has invariably ascribed to these and similar ortho derivatives non-planar conformations with a variable torsional angle. © 1998 John Wiley & Sons, Ltd.
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    Ab initio calculations on P - C bond cleavage in phosphoranyl radicals: implications for the biodegradation of organophosphonate derivatives (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 149-154 
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    ISSN: 0894-3230
    Keywords: P - C bond cleavage ; phosphoranyl radicals ; organophosphonate biodegradation ; ab initio calculations ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Barrier heights for P - C bond homolysis in P-hydroxy-P-methyl-P,P-dioxophosphoranyl and P,P,P-trihydroxy-P-methylphosphoranyl were calculated using well correlated levels of electronic structure theory. The best estimate for the difference in barriers between the two indicates that homolysis is more facile for P,P,P-trihydroxy-P-methylphosphoranyl by roughly 9 kcal mol-1. This result suggests that bacterial pathways leading to P - C bond cleavage in organophosphonate derivatives will preferentially proceed via initial one-electron reduction of substrates rather than oxidation. © 1998 John Wiley & Sons, Ltd.
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    Mechanism of cycloaddition to indolizines (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 201-208 
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    ISSN: 0894-3230
    Keywords: indolizines ; cycloaddition ; reaction mechanism ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The peculiarities of [8+2] cycloaddition reactions of indolizines with dienophiles are reviewed. Quantum chemical SINDO1, AM1 and ab initio calculations of transition states were performed for [8+2] cycloaddition reactions of indolizine and 6-nitroindolizine with a series of alkenes with donor and acceptor groups. The calculations predict a dipolar cycloaddition mechanism (electrophilic addition and ring closure) for reactions of indolizine and 6-nitroindolizine with nitroethylene. For the reaction of 6-nitroindolizine with N,N-dimethylaminoethylene, the predicted mechanism corresponds to a previously unknown ‘inverse’ dipolar cycloaddition (nucleophilic addition and ring closure). © 1998 John Wiley & Sons, Ltd.
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    Theoretical studies on the gas-phase nucleophilic substitution reactions of benzyl chlorides with phenoxides and thiophenoxides (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 115-124 
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    ISSN: 0894-3230
    Keywords: cross-interaction constants ; gas-phase nucleophilic substitution reactions ; PM3 MO ; benzyl chlorides ; phenoxides ; thiophenoxides ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: Gas-phase nucleophilic substitution reactions of Y-benzyl chlorides with X-phenoxide and X-thiophenoxide nucleophiles were investigated theoretically using the PM3 semi-empirical MO method. The Leffler-Grunwald rate-equilibrium and Brønsted correlations predict that the degree of bond formation in the transition state (TS) is approximately 45 and 40% on the reaction coordinate for the phenoxides and thiophenoxides, respectively. For a weaker nucleophile, a later TS is obtained with an increased bond making and breaking. The variation of the TS structure with substituents in the nucleophile is thermodynamically controlled and is well correlated by rate-equilibrium relationships. In contrast, the TS variation (a tighter TS) with substituent (for a stronger acceptor Y) in the substrate is dependent only on variations of the intrinsic barrier and so cannot be correlated by such thermodynamically based rate-equilibrium relationships. The gas phase ρX and ρY values are much greater in magnitude than those in solution. A similar gas-phase theoretical cross-interaction constant, ρXY (ca -0.60), is obtained for both phenoxides and thiophenoxides, which is in good agreement with the experimental value (-0.62) for the thiophenoxide reactions in MeOH at 20.0 °C. The oxy and sulfur anion bases lead to a similar TS structure, but a lower reactivity for the former is due to a greater endothermicity of the reaction. A relatively wide range variation of the reaction energies, ΔG°, can be ascribed to the loss of resonance stabilization of anion nucleophiles upon product formation. © 1998 John Wiley & Sons, Ltd.
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    Osmium(VIII)/ruthenium(III) catalysis of periodate oxidation of acetaldehyde in aqueous alkaline medium (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 171-176 
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    ISSN: 0894-3230
    Keywords: acetaldehyde ; oxidation ; periodate ; osmium (VIII) catalysis ; ruthenium (III) catalysis ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Os(VIII) and Ru(III) catalysis of the periodate oxidation of acetaldehyde in aqueous alkaline medium was investigated. The catalytic efficiency is Ru(III)〈Os(VIII). The product of oxidation in both cases is acetate and IO3-. The stoichiometry is the same in both catalyzed reactions, i.e. [IO4-]:[CH3CHO] = 1:1. Probable mechanisms are proposed and discussed. The reaction constants involved in the mechanisms are derived. © 1998 John Wiley & Sons, Ltd.
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    Solvolysis of benzylic chlorides with extended charge delocalization. α-tert-butyl(2-naphthyl)methyl, 9-fluorenyl and monosubstituted benzhydryl chlorides (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 223-229 
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    ISSN: 0894-3230
    Keywords: Solvolysis ; Grunwald-Winstein-type analysis ; Hammett-type analysis ; YxBnCl scale ; 1-aryl-1-phenylmethyl cations ; Mulliken population analysis ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Rate constants of solvolysis of α-tert-butyl(2-naphthyl)methyl chloride (1), 9-fluorenyl chloride (2) and a series of monosubstituted benzhydryl chlorides (3) in a wide range of solvents were measured. Grunwald-Winstein-type correlation analysis of log k for 2 and 3 against YBnCl, with or without nucleophilicity N, yielded less satisfactory linear correlations than that against log k(1). A new scale of solvent ionizing power, YxBnCl, for the correlation of solvolytic reactivities of benzylic chlorides with extended charge delocalization based on log k(1) was developed. Application to the mechanistic study suggested the solvolysis of 2 and 4-nitrobenzhydryl chloride were non-limiting. Hammett plots against σ+ constants exhibited more negative ρ values in less nucleophilic solvents. In a benzhydryl chloride containing a strong deactivating substituent, such as 4-nitro, the positive charge delocalizes mainly over the unsubstituted ring in the cationic transition state. The uneven charge distribution was also confirmed by Mulliken population analysis at the level of the RHF/6-31G*//RHF/3-21G(*) basis set for cations. Comparison of the results of correlation analysis using the equation log(k/k0) = mY vs the equation log(k/k0) = mY+hI, and using the equation log(k/k0) = mY+lN vs the equation log(k/k0) = mY+lN+hI indicated the use of YBnCl or YxBnCl could give a better understanding of solvolytic mechanisms than the combinatorial use of YCl and I. © 1998 John Wiley & Sons, Ltd.
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    Empirical treatment of solvent-solute interactions: medium effects on the electronic absorption spectrum of β-carotene (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 193-200 
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    ISSN: 0894-3230
    Keywords: Solvent-solute interactions ; β-carotene ; electronic absorption spectrum ; solvent effects ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Solvent effects on the wavenumber of the maximum of the longest wavelength electronic absorption band of all-trans-β-carotene were determined in 34 solvents. Together with results from previous studies, a data set for 51 solvents, mostly non-hydrogen bond donors, was constructed. This information was analyzed in terms of reaction field models and also showed its value for correlation purposes when used either alone or in combination with standard empirical solvent polarity-polarizability scales. © 1998 John Wiley & Sons, Ltd.
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    Theoretical study on pyrolysis and sensitivity of energetic compounds. Part 4. Nitro derivatives of phenols (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 177-184 
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    ISSN: 0894-3230
    Keywords: nitro derivatives of phenols ; pyrolysis initiation reactions ; impact sensitivity ; UHF-SCF-AM1 MO method ; activation energy. ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The UHF-SCF-AM1 MO method was applied to the study of two kinds of pyrolysis reactions of six nitro derivatives of phenols (homolysis reaction by rupture of the C - NO2 bond into radicals and isomerization reaction involving phenolic hydrogen transferring to oxygen on the NO2 group). The molecular geometries of reactants, transition states and products were fully optimized. The potential energy curves and activation energies were first obtained. The results show that this category of compounds is more easily initiated via isomerization reactions than by homolysis reactions. The parallel relationship among the Wiberg bond order of the pyrolysis-initiation H - O bond in the molecule of a reactant, the activation energy of the isomerization reaction breaking the H - O bond and impact sensitivity of the reactant gives ‘the principle of the smallest bond order’ (PSBO) powerful support. The sensitizing effect of a phenol group was elucidated based on calculation results. The different influences of OH and NO2 groups on the heat of formation of a molecule are discussed. © 1998 John Wiley & Sons, Ltd.
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    Unexpected rate enhancement in the intramolecular carboxylic acid-catalyzed cleavage of o-carboxybenzohydroxamic acid (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 216-222 
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    ISSN: 0894-3230
    Keywords: o-carboxybenzohydroxamic acid ; phthalic anhydride ; phthalic acid ; hydrolysis ; intramolecular acid catalysis ; kinetics ; activation parameters ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Phthalic anhydride was detected spectrophotometrically in the hydrolysis of o-carboxybenzohydroxamic acid (OCBA) in CH3CN-H2O solvent containing 0.03 mol dm-3 HCl. Pseudo-first-order rate constants (k1) for hydrolysis of OCBA are almost independent of the change in CH3CN content from 10 to 80% (v/v) in mixed aqueous solvents. The rate constants k1 are more than 10-fold larger than the corresponding rate constants for hydrolysis of phthalamic acid. These observations are explained in terms of a mechanism slightly different from the mechanism for hydrolysis of phthalamic acid. The activation parameters, ΔH* and ΔS*, are not affected appreciably by an increase in CH3CN content from 10 to 80% in mixed aqueous solvents. © 1998 John Wiley & Sons, Ltd.
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    Solute-solvent and solvent-solvent interactions in binary solvent mixtures. Part 7. Comparison of the enhancement of the water structure in alcohol-water mixtures measured by solvatochromic indicators (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 185-192 
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    ISSN: 0894-3230
    Keywords: solute-solvent interactions ; solvent-solvent interactions ; binary solvents ; alcohol-water mixtures ; water structure ; solvatochromic indicators ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A preferential solvation model that takes into account the enhancement of the structure of water when small amounts of alcohol are added was applied to solvatochromic data for binary mixtures of water with 2-methylpropan-2-ol, propan-2-ol, ethanol and methanol. Application of the model allows the calculation of the effect of the enhancement of the water structure on solvatochromic solvent properties. It is demonstrated that the enhancement of water structure increases the solvent dipolarity/polarizability and hydrogen-bond donor acidity and decreases the solvent hydrogen-bond acceptor basicity. The effect decreases in the order 2-methylpropan-2-ol-water, propan-2-ol-water, ethanol-water and methanol-water. © 1998 John Wiley & Sons, Ltd.
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    Structural dependence of heterolytic bond dissociation energy of carbon-carbon σ bonds in hydrocarbons (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 157-170 
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    ISSN: 0894-3230
    Keywords: heterolytic bond dissociation energy ; carbon-carbon σ bonds ; hydrocarbons ; structural dependence ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The coordination of a resonance-stabilized hydrocarbon cation and anion yielded a series of unprecedented hydrocarbons, which are susceptible to thermal heterolytic cleavage of carbon-carbon σ bonds in polar media, generating the original ions under reversible conditions. When the component ions were sufficiently stabilized, some ion pairs were even isolated as solids, thus providing the first examples of hydrocarbon salts. The direct observation of the heterolysis by means of spectroscopy permitted reliable thermodynamic treatments of the observed degree of ionic dissociation. Correlation of the free energy of heterolysis with solvent dielectric constants and parameters of ion stabilities such as pKHA, pKR+ and redox potentials revealed the importance of the thermodynamic stabilities of ions, the degree of solvation and steric congestion in the starting molecule as major controlling factors in the heterolysis. © 1998 John Wiley & Sons, Ltd.
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    Correlation of the rates of solvolysis of the N,N-diphenylcarbamoylpyridinium ion (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 273-276 
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    ISSN: 0894-3230
    Keywords: N,N-diphenylcarbamoylpyridinium ion ; solvolysis ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Solvolyses of the N,N-diphenylcarbamoylpyridinium ion are subject to specific and/or general base catalysis, which can be eliminated by addition of perchloric acid or increased, especially in fluoroalcohol-containing solvents, by addition of pyridine. The uncatalyzed solvolyses in aqueous methanol and aqueous ethanol involve a weakly nucleophilically assisted (l  =  0.22) heterolysis and the solvolyses in the pure alcohols are anomalously slow. © 1998 John Wiley & Sons, Ltd.
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    Effects of ionic and non-ionic micelles on rate of hydroxide ion-catalyzed hydrolysis of securinine (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 209-215 
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    ISSN: 0894-3230
    Keywords: securinine ; cationic micelles ; anionic micelle ; non-ionic micelle ; alkaline hydrolysis ; kinetics ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The effects of micelles of cetyltrimethylammonium bromide (CTABr), tetradecyltrimethylammonium bromide (TTABr), sodium dodecyl sulfate (SDS) and polyoxyethylene 10 lauryl ether (C12E10) on the rates of alkaline hydrolysis of securinine were studied at a constant [-OH] (0.05 M). An increase in the total concentrations of CTABr, TTABr, SDS and C12E10 from 0.0 to 0.2 M causes a decrease in the observed pseudo-first-order rate constants (kobs) by factors of ca 2.5, 3, 7 and 4, respectively. The observed data are explained in terms of pseudophase and pseudophase ion-exchange (PIE) models of micelle. The binding constants, KS, of securinine with SDS, C12E10, CTABr and TTABr micelles are 32.4, 14.8, 22.1, and 9.1 M-1, respectively. The magnitudes of the second-order rate constants, kM, for the reactions in the micellar pseudophase are negligible compared with the corresponding rate constant, kW, for the reaction occurring in the aqueous pseudophase for CTABr, TTABr, SDS and C12E10. © 1998 John Wiley & Sons, Ltd.
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    Colloidal CdS-induced photocatalytic reaction of 2-methylindole - mechanistic analysis of oxidation of indoles (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 277-282 
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    ISSN: 0894-3230
    Keywords: colloidal CdS-induced photochemical reactions ; photocatalytic reactions ; photooxidation ; 2-methylindole ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: 2-Methylindole (2-MI) is adsorbed on the surface of colloidal CdS particles with an adsorption intensity of 0.6 × 103 dm3 mol-1. A new emission band at 530 nm is produced by forming an exciplex between excited CdS and 2-MI and the red emission due to CdS is simultaneously quenched. The emission maxima of green bands for different indoles increase in the order indole 〈 tryptophan 〈 2-MI 〈 3-MI and are observed at 508, 520, 530 and 540 nm, respectively. The shift in emission maxima is related to the oxidation potential of these substrates. The irradiation of an aerated reaction mixture containing CdS and 2-MI with visible light induces the oxidation of adsorbed 2-MI by photogenerated holes to produce 2-methyl-3-indolinone and 2-acetamidobenzaldehyde. The latter product is formed due to oxidative C - C bond cleavage of the pyrrole ring. The reactivity of trapped holes towards the adsorbed 2-MI is evidenced by a decrease in the lifetime of the red emission of CdS in the presence of 2-MI. In this reaction the possibility of the participation of singlet oxygen is ruled out. A general mechanism of CdS-induced oxidation of indoles is discussed. © 1998 John Wiley & Sons, Ltd.
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    Conformational analysis of a 12-membered crown dithioether in the solid state and in solution (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 241-253 
    Details
    ISSN: 0894-3230
    Keywords: crown dithioether ; conformational analysis ; multicomponent equilibrium ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The solid-state molecular structure and the conformational behaviour in solution of the 12-membered crown dithioether 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione were studied by x-ray crystallography, 1H and 13C NMR spectroscopy and molecular mechanics. The conformational rigidity of some constituent structural fragments allowed a detailed analysis of the structure and distribution of the conformers. A protocol for studies of multiconformational equilibrium was developed by means of the combined use of structure calculations and dynamic NMR measurements. © 1998 John Wiley & Sons, Ltd.
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    Metal-catalyzed carbenoid reactions with iodonium and sulfonium ylides (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 321-333 
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    ISSN: 0894-3230
    Keywords: metal-catalyzed carbenoid reactions ; iodonium ylides ; sulfonium ylides ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Transition metal-catalyzed decomposition of phenyliodonium and diphenylsulfonium ylides was investigated with regard to application in asymmetric carbenoid reactions. Phenyliodonium ylides react in the presence of Rh(II) catalysts with the same selectivity in inter- and intramolecular cyclopropanations as the corresponding diazo compounds, and intramolecular CH insertions proceed with identical enantioselectivities. With diphenylsulfonium ethoxycarbonylmethylide the Cu(I)-catalyzed cyclopropanation of olefins affords trans/cis ratios and asymmetric inductions identical with those of diazo compounds, but with Rh(II) catalysts some small, although significant, selectivity variations occur, which are ascribed to coordination of diphenyl sulfide to one of the coordination sites of the catalyst. © 1998 John Wiley & Sons, Ltd.
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    Principles of physical organic chemistry for molecular architecture and functions (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 299-304 
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    ISSN: 0894-3230
    Keywords: molecular architecture ; molecule-based magnets ; biopolymers ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Application of the principles of physical organic chemistry to the construction of molecule-based magnets is discussed. Not only the magnetic structures of conventional magnets but also secondary and tertiary structures of biopolymers are instrumental in the molecular design. © 1998 John Wiley & Sons, Ltd.
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    Studies of reactive intermediates using matrix and gas-phase techniques (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 350-355 
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    ISSN: 0894-3230
    Keywords: 1,3-dipoles ; cumulenes ; infrared spectroscopy ; mass spectrometry ; flash vacuum thermolysis ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: In the direct investigation of reactive intermediates it is particularly valuable to use a combination of several spectroscopic techniques. This commentary highlights recent examples, using primarily flash vacuum thermolysis for the generation of the intermediates, and matrix IR spectroscopy in conjunction with gas-phase mass spectrometric methods for their identification. The examples include nitrile imines, nitrile ylides, nitrile sulfides and selenides, dinitrogen sulfide and several novel cumulenes (X=C=C=Y, RN=C=C=C=X). © 1998 John Wiley & Sons, Ltd.
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    Non-cross-linked and cross-linked poly(alkylmethyldiallylammonium halides): synthesis and aggregation behavior (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 305-320 
    Details
    ISSN: 0894-3230
    Keywords: poly(alkylmethyldiallylammonium halides) ; aggregation behavior ; polyelectrolytes ; polysoaps ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Hydrophobically modified polyelectrolytes (polysoaps) are a unique class of water-soluble polymers containing distinct hydrophobic and hydrophilic regions. Above a certain concentration, polysoaps form intramolecular and intermolecular aggregates in aqueous solution. They have attracted much attention not only for their ability to mimic some functions demonstrated by biopolymers but also for their important industrial applications. This review highlights some interesting features of novel non-cross-linked and cross-linked poly(alkylmethyldiallylammonium halides) that have been described in recent years. © 1998 John Wiley & Sons, Ltd.
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    Is the brain ready for physical organic chemistry? (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 334-340 
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    ISSN: 0894-3230
    Keywords: brain chemistry ; membrane proteins ; molecular neurobiology ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Efforts to developed detailed insights into the structure and function of the molecules of memory, thought and sensory perception - physical organic chemistry on the brain - are described. By combining more conventional chemical tools with a number of techniques adapted from modern biology, it is now possible to perform systematic structure-function studies on the integral membrane proteins that play a central role in molecular neurobiology. There are substantial challenges associated with such studies, but we believe the potential payoff is considerable. © 1998 John Wiley & Sons, Ltd.
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    Vicarious nucleophilic substitution of hydrogen. Mechanism and orientation (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 341-349 
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    ISSN: 0894-3230
    Keywords: vicarious nucleophilic substitution ; hydrogen ; mechanism ; orientation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Hydrogens located at activated positions in electrophilic arenes, e.g. ortho and para hydrogens in nitrobenzenes, can be replaced with a nucleophile moiety provided there is at least one nucleofuge X connected to the nucleophilic centre. As the group really leaving in this hydrogen substitution process is not the hydride anion but X, the reaction has been named vicarious nucleophilic substitution of hydrogen (VNS). The concepts on the mechanism of the reaction and their experimental background are presented. Reactivity and orientation - the fundamental questions concerning synthetical applications of VNS - are discussed in light of the supposed mechanistic picture.
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    Preface (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 291-291 
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    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: No Abstract
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    Unusual reactivity of highly strained cyclophanesDedicated to Prof. Dr Maitland Jones, Jr, on the occasion of his 60th birthday (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 362-376 
    Details
    ISSN: 0894-3230
    Keywords: highly strained cyclophanes ; reactivity ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: An essential feature of the concept of aromaticity has been the stability and lack of reactivity of aromatics relative to that of other unsaturated compounds. Contrary to this general experience, high and unusual reactivity is encountered when simple, monocyclic benzene rings are bent by short bridges into a boat-shaped conformation, as is the case in small [n] paracyclophanes (n ≤ 8) and [n]metacyclophanes (n ≤ 7). This is illustrated, mostly with examples taken from the authors' own work, for thermal and photochemical behavior and reactions with electrophiles, nucleophiles and dienophiles. © 1998 John Wiley & Sons, Ltd.
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    Heterogeneous catalysis of organic reactions (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 356-361 
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    ISSN: 0894-3230
    Keywords: heterogeneous catalysis ; organic reactions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A decade's worth of work is reviewed: building on the demonstrated prowess of heterogeneous catalysis in industrial organic chemistry, the author's laboratory devised efficient catalysts for a number of organic reactions, based on aluminosilicates such as clays and zeolites. This review also spells out, at a time when creative research is overshadowed by imitative research, some of the methodological musts that also happen to characterize physical organic chemistry: the devising of experiments so that accurate numerical data can be obtained; the importance of remote, interdisciplinary connections; the need for estrangement from stereotypic preconceptions that may obscure the true explanations for the phenomena; and the over-riding need for concerning oneself only, or at least predominantly, with the important facts that nature tells, if one cares to listen. © 1998 John Wiley & Sons, Ltd.
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    Flash photolytic generation and investigation of short-lived reaction intermediates: a case study (1998)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 11 (1998), S. 292-298 
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    ISSN: 0894-3230
    Keywords: flash-photolysis ; short-lived reaction intermediates ; mandelic acid ; keto-enol tautomers ; enzyme-catalyzed racemization ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The advantage of adding more structure-diagnostic information to the simple detection of flash photolytically generated transient species by changes in UV-visible light absorbance is illustrated by a case study involving the mandelic acid keto-enol system. An early report based on preliminary evidence proposed that flash photolysis of phenyldiazoacetic acid produces the enol of mandelic acid by hydration of phenylhydroxyketene, itself generated by a photo-Wolff reaction of the diazo acid. Further examination, however, shows that this is only a minor route, and that the major pathway is a new enol-forming reaction involving what appears to be hydration of a carboxycarbene formed by dediazotization of the diazo compound. Hydration of phenylhydroxyketene is nevertheless the reaction by which mandelic acid enol is generated when esters of benzoylformic acid are the flash photolysis substrates. These mechanisms, and also identification of the enol as a tranisent species, are supported by detailed arguments involving acid-base catalysis, solvent isotope effects, and the use of oxygen-18 as a tracer. The work produces a keto-enol equilibrium constant for the mandelic acid system, pKE  =  16.19, and also acidity constants of the enol ionizing as an oxygen acid, pKEa  =  6.39, and the keto isomer ionizing as a carbon acid, pKKa  =  22.57. The bearing of these results on the enzyme-catalyzed racemization of mandelic acid is discussed. © 1998 John Wiley & Sons, Ltd.
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    A new way of analyzing vibrational spectra. I. Derivation of adiabatic internal modes (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 1-9 
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    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new way of analyzing measured or calculated vibrational spectra in terms of internal vibrational modes associated with the internal parameters used to describe geometry and conformation of a molecule is described. The internal modes are determined by solving the Euler-Lagrange equations for molecular fragments φn described by internal parameters ζn. An internal mode is localized in a molecular fragment by describing the rest of the molecule as a collection of massless points that just define molecular geometry. Alternatively, one can consider the new fragment motions as motions that are obtained after relaxing all parts of the vibrating molecule but the fragment under consideration. Because of this property, the internal modes are called adiabatic internal modes, and the associated force constants ka, adiabatic force constants. Minimization of the kinetic energy of the vibrating fragment φn yields the adiabatic mass ma (corresponding to 1/Gnn of Wilson's G matrix) and, by this, adiabatic frequencies ωa. Adiabatic modes are perfectly suited to analyze and understand the vibrational spectra of a molecule in terms of internal parameter modes in the same way as one understands molecular geometry in terms of internal coordinates.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 1-9, 1998
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    Adiabatic evolution of eigenspectra of model 1-D and 2-D Hamiltonians: Quantum adiabatic switching algorithm in a time-independent Fourier grid Hamiltonian framework (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 133-141 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We explore the viability of a time-independent quantum adiabatic switching algorithm in the Fourier grid Hamiltonian (FGH) framework in the presence of degeneracy, avoided crossing, and chaos. The algorithm is simple and cost effective and provides information about the full eigenspectrum of the evolving Hamiltonian. It is shown to be capable of capturing accurately the change in the pattern of level spacing distribution statistics as one switches from a nonchaotic region of parameter values into the chaotic region. The Transition turns out to be less sharp than anticipated.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 133-141, 1998
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    Cyanide adsorbed on coinage metal electrodes: A relativistic density functional investigation (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 175-185 
    Details
    ISSN: 0020-7608
    Keywords: potential dependence ; vibrational frequency ; coinage metal electrodes ; relativistic effects ; density functional calculation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The adsorptive properties of cyanide (CN-) on coinage metal (M) electrodes (M=Cu, Ag, Au) have been investigated using a relativistic density functional method. The way to model the electrochemical potential applied to the electrodes is to consider the systems in the presence of a perturbative external field F. The field-perturbative approach is proven to be a suitable method in interpreting the observed spectral shifts with electrode potential. The calculated potential-dependent shifts of ωM(SINGLE BOND)CN and ωC(SINGLE BOND)M are similar for the three metals, in agreement with experiment observations. The relativistic effects are required to account for the similarity in the frequency shifts of ωM(SINGLE BOND)CN. The calculated vibrational tuning rates dωC(SINGLE BOND)N/dF are 6.61×10-7, 6.61×10-7, and 5.64×10-7 cm-1/(V/cm) for M=Cu, Ag, and Au, respectively. The coupling of the M(SINGLE BOND)CN and C(SINGLE BOND)N internal modes contributes significantly (about 25%) to the size of the frequency shifts ΔωC(SINGLE BOND)N of the ligand. The effect of electric fields on the metal(SINGLE BOND)CN- bonding is also investigated. It is shown that changes in the magnitude of CN- to the metal donation and M(SINGLE BOND)CN bond strength occur under the influence of the electric field.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 175-185, 1998
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    Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. I. Single-reference-state formulation (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 205-219 
    Details
    ISSN: 0020-7608
    Keywords: coupled-cluster theory ; electron correlation effects ; molecular orbital choice ; reference determinant choice ; quasi-degenerate states ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The impact of the choice of molecular orbital sets on the results of single-reference-state coupled-cluster (CC) methods was studied for the H4 model. This model offers a straightforward way of taking into account all possible symmetry-adapted orbitals. Moreover, the degree of quasi-degeneracy of its ground state can be varied over a wide range by changing its geometry. The CCD, CCSD, and CCSDT approaches are considered. Surfaces representing the dependence of the energy on the parameters defining the orbitals are obtained. It is documented that for every method there exist alternative orbital sets which allow one to obtain more accurate energies than the standard (HF, BO, and NO) ones. However, for many of the former orbital sets, one obtains relatively large one-body amplitudes or one may encounter problems with solving the CC equations by conventional methods. An interesting variety of orbitals which might be useful for studies of quasi-degenerate states by the CCD method was found.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 205-219, 1998
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    Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. III. State-universal coupled-cluster method (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 239-250 
    Details
    ISSN: 0020-7608
    Keywords: coupled-cluster theory ; electron correlation effects ; molecular orbital choice ; reference determinant choice ; quasi-degenerate states ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Model studies of the impact of the choice of molecular orbital sets on the accuracy of the results of the state-universal coupled-cluster method involving one- and two-body excitations (SU-CCSD) were performed for the H4 model, which offers a straightforward way of representing any symmetry-adapted orbitals as well as the possibility of varying over a wide range the degree of quasi-degeneracy of a state. Energies of the three lowest 1A1 states obtained for 13 sets of standard quantum chemical orbitals as well as for a vast variety of nonstandard orbital sets defined by nodes of a two-dimensional grid are compared. It is shown that there exist nonstandard orbital sets that allow one to obtain more accurate energies than the standard orbital sets. It is also demonstrated that the recently defined [K. Jankowski et al., Int. J. Quantum Chem. 67, 221 (1998)] maximum proximity orbitals (MPO) yield more accurate results than any other of the commonly applied orbital sets. These orbitals are especially effective outside the strong-quasi-degeneracy region.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 239-250, 1998
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    Erratum: Conformational analysis of polypeptide chains with the aid of density of states calculations (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 341-341 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: No abstract.
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    Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. II. Valence-universal coupled-cluster method (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 221-237 
    Details
    ISSN: 0020-7608
    Keywords: coupled-cluster theory ; electron correlation effects ; molecular orbital choice ; reference determinant choice ; quasi-degenerate states ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The impact of the choice of molecular orbital sets on the results of the valence-universal coupled cluster method involving up to three-body amplitudes (VU-CCSDT) was studied for the H4 model. This model offers a straightforward way of representing all possible symmetry-adapted orbitals. Moreover, the degree of quasi-degeneracy of its lowest 1A1 states can be varied over a wide range by changing its geometry. Calculations were performed both for 13 sets of standard quantum chemical orbitals and for a vast variety of nonstandard orbital sets defined by nodes of a two-dimensional orbital grid. The performance of various standard orbital sets in VU-CCSDT calculations is compared. It is also documented that for every quasi-degeneracy region there exist nonstandard orbital sets which allow one to obtain more accurate VU-CCSDT energies than the standard orbital sets. In an attempt to provide a general interpretation for some of the alternative orbital sets, we defined a set of orbitals which maximize the proximity of the model and target spaces - maximum proximity orbitals (MPO). It is demonstrated that outside the strong quasi-degeneracy region the energies obtained for the VU-CCSDT approach based on the MPOs are more accurate than for the standard orbital sets.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 221-237, 1998
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    Quantum dynamics with Lanczos subspace propagation: Application to a laser-driven molecular system (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 273-285 
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    ISSN: 0020-7608
    Keywords: Lanczos propagation ; laser-molecule interaction ; Chebyshev propagation ; time-dependent Schrödinger equation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two Lanczos subspace propagation techniques are discussed in this work and compared with the Chebyshev method applied to the original Hamiltonian matrix. Both procedures involve the use of a reduced propagator in the Lanczos subspace to calculate the solution to the time-dependent Schrödinger equation but differ in the way the propagator is evaluated. The LSC (Lanczos subspace Chebyshev) expresses the propagator in terms of Chebyshev polynomials that are functions of the tridiagonal Hamiltonian matrix in the Lanczos space. In contrast, the LSV (Lanczos subspace variational) is implemented by solving the eigenproblem in the Lanczos subspace and then performing a variational expansion of the propagator in the M-dimensional eigenvector space. Although the LSV is the same as the reduced propagator scheme proposed by Park and Light, in the present study the LSV is implemented as a one-step long-time propagator. As a numerical example, the interaction of a molecule with a strong laser pulse is investigated. The Hamiltonian is explicitly time dependent in this case, and thus the stationary formalism is employed in this work to solve the time-dependent Schrödinger equation. Application of either the LSC or LSV yields a wave function in the M-dimensional Lanczos subspace. Nonetheless, the transition amplitudes computed from this wave function are in excellent agreement with those calculated by direct application of the Chebyshev method in the original space used to define the Hamiltonian matrix.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 273-285, 1998
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    On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 299-309 
    Details
    ISSN: 0020-7608
    Keywords: space symmetry ; periodic ; Bloch functions ; irreducible representations ; crystalline orbitals ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A computational procedure for generating space-symmetry-adapted Bloch functions (BF) is presented. The case is discussed when BF are built from a basis of local functions (atomic orbitals [AOs]). The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation, it does not require as an input character tables or related data, since this information is automatically generated starting from the space group symbol and the AO basis set. Formal aspects of the method, not available in textbooks, are discussed.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 299-309, 1998
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    Ab initio assessment of the electronic structure of 5α-reduced progestins (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 329-338 
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    ISSN: 0020-7608
    Keywords: progesterone ; 5α-progestins ; allopregnanedione ; allopregnanolone ; tetrahydroprogesterone ; electronic structure ; ab initio calculations ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Progesterone (P) yields to 5α-reduced progestins, namely 5α-pregnanedione (DHP), tetrahydroprogesterone (THP), and allopregnanolone (ALLO-P). The geometries and electronic structure of these steroids were assessed by ab initio calculations using the 6-31G* basis set. The parameters measured were bond distances, valence angles, and dihedral angles. Likewise, the following were calculated: total energy; frontier orbitals, i.e., highest occupied molecular orbital (HOMO); lowest unoccupied molecular orbital (LUMO); dipole moment; atomic charges; and electrostatic potentials. The frontier orbitals of P were located at the π-double bond. However, the HOMO of the 5α-progestins was extended into the molecule, while the LUMO was confined at the C20 carbonyl group. The atomic charges, electronic density surfaces and electrostatic potentials showed patterns according to the stereochemical arrangement of the C3 and C20 carbonyl and hydroxyl functional groups. Interestingly, P and THP showed the larger dipole moment and high electronic density at the A-ring because the double bond and the 3α-hydroxy group, respectively. The present results might explain to some extent the metabolism of the studied progestins. Similarly, some physicochemical properties, such as dipole moments and electrostatic potentials, seem related with important biological actions such as uterine contractility and control of gonadotropin secretion.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 329-338, 1998
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    Geometrically active atomic states and the formation of molecules in their normal shapes (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 321-328 
    Details
    ISSN: 0020-7608
    Keywords: geometrically active atomic states ; shape of atomic states ; molecular formation ; molecular shape ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a theory of molecular formation according to which the shape of polyhedral or coordination compounds is fixed to a very good approximation by the shape of a particular state (or states) of the central atom, which is activated by spin and spacial coupling of optimal strength between this state, called the geometrically active atomic state (GAAS) and the state of the ligands. For a molecule with a central atom, spacial coupling of optimal strength, means that the shape of the GAAS fixes the position of the ligands according to the maximum overlap principle of the Heitler-London, Slater, and Pauling theory of covalent bonding, whereby much of the energy lowering from the free atom limit is obtained by the maximization of the contribution of the exchange integrals. Hence, a direct causal relationship between the shape of the GAAS and the shape of the molecular state at equilibrium seems to exist. This relationship implies a picture of diabatic connection between the geometrically asymptotic region and the equilibrium region, which is driven by the coupled GAAS and provides the “why” of molecular shape. Since the latter is fixed by the shape of the GAAS (in cases of electronic complexity or of molecular instability it is possible that more than one GAAS contribute simultaneously), prediction of the shape of certain large systems can be made based on the a priori recognition of the corresponding GAAS. The concept of the shape of atomic states defined and computed quantum mechanically from the probability distribution ϱ(cos θ12) of the angle θ12 that the position vectors of two electrons form in the given atomic state. Specifically, it is deduced from the distribution's maxima which provide the most probable values of θ12. As shown previously [Y. Komninos and C. A. Nicolaides, Phys. Rev. A 50, 3782 (1994)], ϱ(cos θ12) is obtainable directly from the state-specific expression for the Coulomb interaction, where the Rk integrals are replaced by Legendre polynomials Pk, multiplied by normalization constants and radial overlaps. The theory is demonstrated by explaining the shape of BeH2, BH2, CH4, SiH4, H2O, H2S, NH3, PH3, SF6, and TiH4 in terms of the shapes of the following GAAS. Be: 2s2p 3P0, B: 2s2p2 4P, C: 2s2p3 5S0, Si: 3s3p3 5S0, O: 2s2p5 3P0, S: 3s23p33d 3P0, N: 2s2p4 4P, P: 3s3p33d 4P0, S: 3s3p33d2 7F0, and Ti: 3d24s4p 5G0.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 321-328, 1998
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    Planarization of 8π Rings. I. Confirmation of a speculation by Ermer on the ground state of a strained cyclooctatetraene and studies on analogous oxepins (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 367-376 
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    ISSN: 0020-7608
    Keywords: density functional applications ; cyclooctatetraene ; oxepin ; anti-aromaticity ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe by ab initio calculations several rings containing eight π electrons, forced into planarity by altering the balance of strain with fused rings. These include a tricyclic fused-cyclopropano ring derivative of cyclooctatetraene suggested by Ermer to be planar in its ground state, an analogous tricyclic oxepin, and cyclobutano ring-fused cyclooctatetraene previously described experimentally. We verify that cyclopropano ring fusion planarizes rings with eight π electrons; however, by bond alternation and magnetic susceptibility suppression, forming the planar ring leaves the system anti-aromatic.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 367-376, 1998
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    Theoretical characterization of H2 adsorption on AuPt clusters (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 399-409 
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    ISSN: 0020-7608
    Keywords: Au ; Pt ; H2 adsorption ; AuPt clusters ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Linear and triangular AuPtn cluster reactions with H2 are studied theoretically, using ab initio multiconfiguration self-consistent field (MC-SCF) calculations, followed by extensive multireference configuration interaction (MR-CI) variational and perturbative. Both the linear dimer and the triangular trimers capture the hydrogen molecule by the Pt cluster side and by the Au cluster side. Gold has an electronic effect on the Pt activity, more important than a geometrical one, poisoning the Pt activity to dissociate H2 and lowering the adsorption heats. This effect is stronger in the AuPt dimer, where the H2 capture occurs only at the molecular level, without showing hydrogen bond dissociation. The trimers look more active, relaxing the H(SINGLE BOND)H bond until breakage. No activation barriers are observed in all the cases considered. The hydrogen molecule is not able to cross the clusters due to the large barriers present.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 399-409, 1998
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    Ab initio study of the reaction mechanism of water dissociation into the ionic species OH- and H3O+ (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 253-259 
    Details
    ISSN: 0020-7608
    Keywords: H2O dissociation ; ab initio calculations ; hydronium ion ; hydroxil ion ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A reaction mechanism of water dissociation is proposed where solvent effects are accounted for via a minimum stable model that considers the interaction of five water molecules. It is based on the fully self-consistent field (SCF) optimized structures of the reactant, product, and transition state, the calculations being at the Hartree-Fock and configuration interaction level [Møller-Plesset second-order perturbation (MP2) and coupled-cluster single and double excitations (CCSD)]. They were performed with four different basis sets that included polarized and diffuse orbitals. The dissociative mechanism leads to the ionic species OH-+H3O+ as stable products and upon analysis of the energy hypersurface, a transition state is found which yields an activation barrier of 21.2 kcal/mol. This value is in good agreement with the experimentally determined enthalpy for the reaction. The contribution of the aggregation energy is emphasized.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 253-259, 1998
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    Exact one-band model calculation using the tight-binding method (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 285-291 
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    ISSN: 0020-7608
    Keywords: tight-binding ; band spectrum ; orbital nonorthogonality ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-dimensional one-band model is presented which enables a tight-binding calculation to be performed with full rigor. All the multicenter integrals involved in the calculation of the Hamiltonian matrix elements can be analytically computed in terms of a single parameter: the ratio between the lattice spacing and the extension of the “atomic” wave function. Moreover, the exact expression for the spectrum shows how the usual approximations of limiting the range of interactions and neglecting the nonorthogonality of the basis set degrade the results of the calculations.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 285-291, 1998
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    Theoretical study of fullerene derivatives: C40H4 and C40X4 cluster molecules (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 273-284 
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    ISSN: 0020-7608
    Keywords: C40 cluster molecule ; C40H4 cluster molecule ; C40X4 cluster molecule ; PM3 semiempirical molecular orbital method ; structures of geometrical optimization ; ionization potential ; energy gap ; heat of formation ; atomization energy ; vibration frequency ; 1,3,5,7-tetrahaloadamantane molecules ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Herein we demonstrate that the C40 cluster molecule is easily formed to Td symmetry structure and its ground state is 5A2 open shell with four unpaired electrons. These four unpaired electrons are located at the tip points of the Td symmetry structure. This work also indicates that these four unpaired electrons can easily react with a single valence atom, such as hydrogen or halogen atoms, to form a stable carbon hydrogen cluster molecule, C40H4, and carbon halogen cluster molecules, C40X4 (X=F, Cl, Br, I), respectively. The PM3 semiempirical molecular orbital method from Gaussian 94W computer program package was applied very well to these cluster molecules. According to the results in this study, the structures of geometrical optimization, ionization potential, energy gap, heat of formation, atomization energy, vibration frequency, and the remaining data of C40H4 and C40X4 cluster molecules. The above-calculated data prove that these unknown cluster molecules are stable and have a stable capacity similar to 1,3,5,7-tetrahaloadamantane molecules. They can be possibly synthesized experimentally in the near future.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 273-284, 1998
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    Effects of reaction path curvature on reaction dynamics and rates: Reaction path Hamiltonian calculations for gas-phase SN2 reaction Cl-+CH3Cl (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 261-271 
    Details
    ISSN: 0020-7608
    Keywords: SN2 reaction ; reaction path Hamiltonian ; intrinsic reaction coordinate ; reaction path curvature ; ab initio calculation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: To obtain essential information on the reaction dynamics for the prototype gas-phase SN2 reaction Cl-+CH3Cl→ClCH3+Cl-, the characteristic features of the potential energy surface in the local region around the reaction path were examined by the reaction path Hamiltonian constructed with high-level ab initio molecular-orbital calculations. After the structures of relevant stationary states and the intrinsic reaction coordinate were determined, the transverse vibrational modes, the corresponding frequencies, and the coupling elements between the pairs of normal modes induced by the reaction coordinate motion were calculated at each point along the intrinsic reaction coordinate. It was found that a quite large reaction path curvature appears in the intrinsic barrier slope near the bottom of each of the pre- and postreaction stable-state complexes. This large curvature was clarified to cause the internal vibrational excitation of the products and the requirement of the vibrational excitation of the reactants for reaction occurrence. The complex recrossings across the transition-state theory dividing surface, previously characterized by Hase et al. [J. Chem. Phys. 96, 8275 (1992)] in which trajectories trapped in the Cl-(DOTTED BOND)CH3Cl complex return to the central barrier region, were demonstrated to be attributed to this large curvature. Furthermore, not only the variational effects but also the reaction path curvature effects on the intermediate recrossings that were also characterized by Hase et al., in which trajectories linger near the central barrier, were found to be negligible.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 261-271, 1998
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    Multiconfigurational SCF approach for high-symmetry molecules and its applications to fullerene trianion (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 293-304 
    Details
    ISSN: 0020-7608
    Keywords: multiconfigurational SCF approach ; electron correlation ; high-symmetric molecules ; fullerene ; group theory ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A symmetry-adapted multiconfiguration self-consistent field (MC SCF) approach aimed at calculations of high-symmetry molecules is proposed. The self-consistency procedure applicable to the molecular terms of any symmetry and multiplicity is developed. It holds the symmetry transformation properties of varied molecular orbitals, thus taking advantage of the relationships within the set of two-electron integrals through molecular invariants. For orbital optimization, a unified coupling operator is constructed on the basis of the pseudosecular method providing for efficient convergence to energy minimum. Based on the group-theory technique, computer codes have been developed for straightforward determination of the invariant expansions for two-electron integrals and configuration interaction (CI) matrix elements. Calculated in this way, the expansion coefficients are presented for the three-electron states that originate from joint t1u and t1g shells of an icosahedral fullerene C60, the case important for the calculations of anion C603- representing the charge state of the fullerene molecule in the superconducting ionic solids K3C60 or Rb3C60. The results of MC SCF calculations for lowest quasi-π-electronic states of C603- are discussed.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 293-304, 1998
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    New expansion of the Boys function (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 305-315 
    Details
    ISSN: 0020-7608
    Keywords: Boys function ; molecular integrals over Gaussian functions ; computation of Boys function ; error function erf(x) ; electron repulsion integrals ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We propose a new expansion for the Boys function ∫01t2jexp(-r2t2) dt appearing in the calculation of molecular two-electron matrix elements if Gaussian basis sets are employed. This expansion involves a power series involving the terms Ci, j(τ) (r2-R2)i multiplied by exp(-τr2), where τ is an optimized parameter τ∊[0, 1]. The performances of the introduced expansion are discussed and illustrated by some numerical experiments. It appears that the proposed expansion is considerably shorter than the customary Taylor series, which in turn is the special case for τ=0. This is of some importance, particularly for higher j values. Further, the proposed expansion enables a single expression for calculating erf(x) for the whole range of variable x. The recursive relations for the expansion coefficients are derived and the truncation errors are estimated. A new method for calculating the Boys function by means of asymptotic series is represented too.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 305-315, 1998
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    Completeness of Gaussian orbital and geminal basis sets for linear molecules in L2 and in the first and second Sobolev spaces (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 357-384 
    Details
    ISSN: 0020-7608
    Keywords: completeness ; Gaussian ; orbital ; geminal ; basis set ; Sobolev ; axial symmetry ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Completeness theorems for Gaussian orbital and geminal basis sets of axial symmetry are proved in the space L2 of square integrable functions and in the first and second Sobolev spaces H1 and H2.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 357-384, 1998
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    Could alkaline-earth-intercalated fullerites actually be semimetals? (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 201-208 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio Hartree-Fock crystal-orbital calculations on three ideal fullerite C60 crystals doped with strontium (C60SrN, where N=2, 3, 6) are reported. C60Sr3 is calculated here to be a semiconductor; C60Sr2, a zero-gap semiconductor, and C60Sr6, a one-dimensional metal. The C60SrN are found to be highly ionic as well: The total charge transfers are 3.444, 4.956, and 9.228 e for N=2, 3, and 6, respectively. The possible mechanisms of the observed superconductivity in C60Sr6 are discussed.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 201-208, 1998
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    On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 311-320 
    Details
    ISSN: 0020-7608
    Keywords: space symmetry ; periodic ; Bloch functions ; irreducible representations ; crystalline orbitals ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of symmetry-adapted crystalline orbitals (SACOs) in self-consistent-field (SCF) schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular features of the computational procedure at special points in the brillouin zone (BZ). An example is also given for the description in terms of irreducible representations of the beryllium band structure. It is shown that the exploitation of point symmetry reduces the cost of the SCF process by more than one order of magnitude in systems with a large number of atoms per unit cell and high number of point symmetry operators.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 311-320, 1998
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    Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 287-297 
    Details
    ISSN: 0020-7608
    Keywords: valence bond theory ; symmetric group approach ; paired-permanent-determinant ; ab initio ; nonorthogonal ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new algorithm for nonorthogonal valence bond (VB) method is presented by using symmetric group approach. In the present algorithm, a new function, called paired-permanent-determinant (PPD), is defined, which is an algebrant and has the same symmetry of a corresponding VB structure. The evaluation of a PPD is carried out by using a recursion formula similar to the Laplace expansion method for determinants. An overlap matrix element in the spin-free VB method may be obtained by evaluating a corresponding PPD, while the Hamiltonian matrix element is expressed in terms of the products of electronic integrals and sub-PPDs. In the present work, some important properties of PPDs are discussed, and the primary procedure for the evaluation of PPD is deduced. Furthermore, the expressions for evaluating both the overlap and Hamiltonian matrix elements are also given in details, which are essential to develop an efficient algorithm for nonorthogonal VB calculations. In the present study, some further effective technical considerations will be adopted, and a new ab initio VB program will be introduced.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 287-297, 1998
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    Comparative study of errors in HeH- interaction energy calculations (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 329-350 
    Details
    ISSN: 0020-7608
    Keywords: HeH- ; comparative study of errors ; SCF ; electron correlation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Basis set truncation error (BSTE), size extensivity Error (SEE), zero point vibrational energy (ZPVE), and basis set superposition error (BSSE) of HeH- weak van der Waals interaction energy were determined and compared at the self-consistent field (SCF), many-body perturbation theory (MBPT), and coupled cluster (CC) methods using even-tempered functions. Isotope substitution effects and the role of bond function augmentation were taken into account. Apart from core correlation energy error (CCEE), which is absent from HeH- interaction energy, the results confirm that BSTE is the most important source of error, followed by SEE of the truncated configuration interaction (CI) expansion, ZPVE and BSSE in a descending order. Introducing quadrable excitations to the truncated CI expansion reduces the magnitude of SEE by ∼45.7%, and BSSE correction is not necessary even at the electron correlation level. While bond function augmentation reduces BSSE at the Hartree-Fock, it has an oscillating behavior at the electron correlation level.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 329-350, 1998
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    Factored wave function for bound S-type states of two-electron atomic systems (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 405-413 
    Details
    ISSN: 0020-7608
    Keywords: S-states of two electron atoms ; correlated basis function ; factored wave functions ; one- and two-body densities ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple and accurate variational wave function in which the dependence in the interelectronic distance is factored is proposed to describe S-type states of two-electron atomic systems. We introduce a parameterization which generalizes the previous ones used in this same framework and which allows us to obtain in a simple way the wave function of both symmetric and antisymmetric excited states. We performed a systematic analysis of some exact properties such as the virial theorem and the cusp conditions and a study of both the one- and two-body densities. Finally, a comparison among the different correlation functions for these states was performed for helium.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 405-413, 1998
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    Band structure study on LiBeH3-y (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 68 (1998), S. 415-419 
    Details
    ISSN: 0020-7608
    Keywords: LiBeH3-y ; band structure ; hydrogen vacancy ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the present work, the band structure calculations on LiBeH3-y were carried out by employing the tight-binding method based on the extended Hückel molecular orbital (EHMO) approach, and the effect of hydrogen vacancies on the electronic structure of the system was studied. For LiBeH3 without hydrogen vacancies, its band structure has an energy gap of about 2.5 eV near the Fermi level, which reveals that it is a semiconductor or an insulator. If hydrogen vacancies are involved in the system, they result in a downward displacement of the band structure of LiBeH3-y and cause its total density of states at the Fermi level to be increased. In this case, there is no energy gap near the Fermi level and the total density of states for LiBeH3-y bears a strong resemblance to that for a high-temperature superconductor, which implies that LiBeH3-y is similar to a high-temperature superconductor in physical property.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 415-419, 1998
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