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  • Inorganic Chemistry  (16)
  • Computational Chemistry and Molecular Modeling  (7)
  • Human impact  (3)
  • INDO method for lanthanides  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Relativistic density-functional studies of naked and ligated gold clusters (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 595-610 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronic structure investigations on a broad range of gold compounds, including naked and ligated gold clusters, are reviewed. The calculations have been carried out with a recently introduced relativistic variant of the linear combination of Gaussian-type orbitals density-functional (LCGTO-DF) method which affords all-electron investigations for very large systems. The accuracy of the method will be evaluated for the gold dimer. Then the electronic structure of the naked cluster Au55 is studied, both in Ih and Oh symmetry. Nonrelativistic and relativistic results obtained by the present method are compared to those of the much simpler jellium model. Since triphenylphosphine is among the most common ligands in gold chemistry a series of mononuclear gold phosphine compounds MeAuPR3 with increasingly complex ligands PR3 (R = H, CH3, C5H6) is discussed. The calculations reveal the success and the limitations of simpler phosphines often employed as model ligands in theoretical studies. Some aspects of the phosphine gold interaction in these simpler compounds carry over to the main group element centered gold clusters. Thereby one arrives at a rationalization of the particularly high stability of the carbon-centered octahedral cluster cation [(R3PAu)6C]2+ as compared to the neighboring isoelectronic boron and nitrogen-centered clusters. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520853
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  • 2
    Electronic Resource
    Electronic Resource
    An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 21-39 
    Details
    ISSN: 1432-2234
    Keywords: INDO method for lanthanides ; Lanthanide halides ; Ce(NO3)6 2−
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An intermediate neglect of differential overlap method of use for examining the electronic structure of lanthanide complexes is developed. It is characterized by a basis set obtained from relativistic Dirac-Fock atomic calculations, the inclusion of all one-center two-electron integrals, and a parameter set based on molecular geometry. Lanthanide halides MX2, MX3 and MX4 are studied here, as well as initial results for the twelve coordinate Ce(NO3)6 −2 ion. Geometries obtained are in excellent agreement with experimental values when available. Many MX3 complexes are found to be pyramidal, and EuCl2 and YbCl2 are calculated to be bent even at the SCF level. Models invoking London type forces are therefore not required. Ionization potentials are calculated for the trihalides (δSCF) and are in reasonable agreement with experiment. Contrary to conclusion of others, f-orbital participation, although small, is required — at least in this model — to obtain the spread of metal to halide bond distance observed in these complexes. However f-orbital participation does not seem to be significant even in the twelve coordinate Ce(NO3)6 −2 complex: rather the large coordination number seems to be a consequence of the relatively large size of the lanthanide ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00538479
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  • 3
    Electronic Resource
    Electronic Resource
    Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes (1992)
    Springer
    Theoretical chemistry accounts 81 (1992), S. 201-222 
    Details
    ISSN: 1432-2234
    Keywords: INDO method for lanthanides ; Spin-orbit interaction ; Electronic spectra ; Lanthanide monoxides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ζ(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation. Calculations are performed on the monoxides La, Ce, Gd, and Lu where there are ample experimental assignments. In general, the results are quite good, suggesting that the calculated energies, oscillator strengths and spin-orbit splittings can be used with success in assigning spectra, even in those cases wherejj-coupling is of intermediate strength.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01118562
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  • 4
    Electronic Resource
    Electronic Resource
    Prehistoric land use as recorded in a lake-shore core at Lake Constance (1993)
    Springer
    Vegetation history and archaeobotany 2 (1993), S. 213-232 
    Details
    ISSN: 1617-6278
    Keywords: Human impact ; Lake Constance ; Neolithic ; Bronze Age ; Climate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract The second part of a pollen profile from Hornstaad/Lake Constance (Germany), containing the Atlantic and Subboreal (6400 cal B.C. to 700 cal B.C.) is presented. The diagram has a sampling interval of 1 cm and an average time resolution of 10 years. The cereal curve provided the basis for cereal zones, which are used to classify the human impact. Twenty-six cereal zones can be distinguished, most of them divided into subzones, from 5500 cal B.C. to 700 cal B.C. They correspond to both known and, mostly, unknown settlements in the surrounding landscape from the Early Neolithic to the Late Bronze Age. Charcoal and chemical analyses as well as sediment accumulation, confirmed by accelerator dates, provide evidence for human impact on the environment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00198163
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  • 5
    Electronic Resource
    Electronic Resource
    Long-term human impact as registered in an upland pollen profile from the southern Black Forest, south-western Germany (2000)
    Springer
    Vegetation history and archaeobotany 9 (2000), S. 205-218 
    Details
    ISSN: 1617-6278
    Keywords: Human impact ; Prehistory ; Historical period ; Pollen analysis ; Black Forest
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract A detailed,14C-dated, pollen profile from Steerenmoos, a raised bog in the uplands of the southern Black Forest (Schwarzwald) is presented. The Late-glacial and early Holocene vegetation history conforms to the known pattern of forest dynamics for that region. At ca. 6100 cal. B.P.,Abies replaced the mixed oak forest, which is in contrast to adjacent regions whereFagus spread beforeAbies. From the Subboreal onwards,Fagus expanded and slowly largely replacedAbies. The mire developed from a fen to a raised bog. The mountain pine (Pinus mugo ssp.rotundata) on the present-day bog surface is a result of medieval burning. Cereal pollen are first recorded in the Neolithic (7600 cal. B.P.) and there is a closed curve forPlantago Lanceolata — a good indicator of human impact — since the Bronze Age (4000 cal. B.P.). On the basis of the cereal pollen record nine human impact phases (HIP) are described. HIP 1 and 2, which are short, date to ca. 7600 and 6700 cal. B.P., respectively, in a mixed oak forest context and are characterized by declines inCorylus, Tilia, Ulmus and bySalix (but no major deforestation) and peaks in charcoal and loss-on-ignition curves. HIP 3 and 4, which are short and weak, date to ca. 6000 and 5300 cal. B.P., respectively, and occur in the context of anAbies alba forest. The Bronze Age and Iron Age HIPs 5-7 are more intense and of longer duration than the Neolithic phases and result in a decline inAbies and an increase inFagus. The early medieval HIP 8, although rather weak, probably finds expression also in an archaeological artefact, namely a dug-out boat from the near-by Schluchsee. Finally, the late Medieval HIP 9 resulted in a major transformation in the landscape. It is argued that the earlier HIPs are not a reflection of distant events in the lowland valleys of the Rhine, Danube or Neckar but reflect more or less local developments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01294635
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  • 6
    Electronic Resource
    Electronic Resource
    Human impact as registered in the pollen record: some results from the western Lake Constance region, Southern Germany (1992)
    Springer
    Vegetation history and archaeobotany 1 (1992), S. 101-109 
    Details
    ISSN: 1617-6278
    Keywords: Human impact ; Lake ; Constance ; Lake sediments ; Anthropogenic indicators ; Later Holocene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract Pollen analytical results from a littoral profile taken in Lake Constance compared with pollen profiles from small kettle holes nearby form the basis for conclusions concerning human population density, the economy and environment from the Neolithic period to the Middle Ages. Early Neolithic human impact is implicated in a lime decline and also the expansion of beech. The late Neolithic lakeshore settlements caused a decline of elm, beech and lime and, by shifting cultivation, considerably changed the forest cover. The settlements were abandoned after less than 100 years. There were long periods without distinct human impact in the middle and towards the end of the late Neolithic period. Since at least the Late Bronze Age there has been permanent habitation in the region. Human impact was greatest in the High Medieval period and later, and was also substantial in the late La Tène and Roman periods. Distinct declines in human impact can be observed between the La Tène and Roman periods and in the Migration and Merovingian periods. In these intervals, open land and grazed oak forest were replaced by birch and later on by beech forests. The decreases in human impact are not of the same intensity in all diagrams.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00206090
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  • 7
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetall-Komplexe, X. Organometallphosphin-tetracarbonyl-eisen-Komplexe (1970)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 103 (1970), S. 2350-2355 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine Substituted Transition Metal Complexes, X. (Organometalphosphine)tetracarbonyliron ComplexesPentacarbonyliron reacts on u. v. irradiation with tri(tert-butyl)-, tris(trimethylsilyl)-, tris(tri-methylgermyl)-, and tris(trimethylstannyl)phosphine with displacement of one CO-ligand to give the corresponding tris[(triorganoelement-IVa)phosphine]tetracarbonyliron complexes. The same compounds can also be synthesized by elimination of pentacarbonyliron from enneacarbonyldiiron in the presence of the tris(triorganoelement-IVa)phosphines. The i. r., 1H n. m. r., and 31P n. m. r. spectroscopic data of the complexes are reported and discussed.
    Notes: Pentacarbonyleisen reagiert bei UV-Bestrahlung mit Tri(tert.-butyl)-, Tris(trimethylsilyl)-, Tris(trimethylgermyl)- bzw. Tris(trimethylstannyl)-phosphin unter Abspaltung eines CO-Liganden und Bildung entsprechender [Tris(triorganoelement-IVa)-phosphin]-tetracarbonyl-eisen-Komplexe. Dieselben Verbindungen entstehen auch unter Abspaltung von Pentacarbonyleisen aus Enneacarbonyldieisen und den genannten Tris(triorganoelement-IVa)-phosphinen. Die IR-, 1H-NMR- und 31P-NMR-spektroskopischen Daten der Komplexe werden mitgeteilt und diskutiert.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19701030806
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  • 8
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetallkomplexe, XIX. Tetracarbonyl(organometallphosphin)eisen-Komplexe (1975)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 108 (1975), S. 2487-2499 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine-substituted Transition Metal Complexes, XIX. Tetracarbonyl(organometalphosphine)iron ComplexesPentacarbonyliron reacts under u. v. irradiation with tri(tert-butyl)phosphine (1), di(tert-butyl)-trimethylsilyl-, -germyl- and -stannylphosphine (2-4), tert-butylbis(trimethylsilyl-, -germyl- and -stannyl)phosphine (5-7) as well as with tris(trimethylsilyl-, -germyl- and -stannyl)phosphine (8-10) with displacement of one CO-ligand and formation of the corresponding tetracarbonyl-(organometalphosphine)iron complexes 1a - 10a. The i. r., Raman, 1H n. m. r., and 31P n. m. r. spectra of the complexes are discussed.
    Notes: Pentacarbonyleisen reagiert bei UV-Bestrahlung mit Tri(tert-butyl)phosphin (1), Di(tert-butyl)-trimethylsilyl-, -germyl- bzw. -stannylphosphin (2-4), tert-Butybis(trimethylsilyl-, -germyl- bzw. -stannyl)phosphin (5-7) sowie mit Tris(trimethylsilyl-, -germyl- bzw. -stannyl)phosphin (8-10) unter Abspaltung eines CO-Liganden und Bildung entsprechender Tetracarbonyl(organometallphosphin)eisen(0)-Komplexe 1a - 10a. Die Infrarot-, Raman-, 1H-NMR- und 31P-NMR-Spektren werden diskutiert.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19751080802
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  • 9
    Electronic Resource
    Electronic Resource
    Notiz zur Photolyse von Bicyclo[6.2.0]deca-2,4,6-trien (1977)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 110 (1977), S. 2394-2397 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19771100638
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  • 10
    Electronic Resource
    Electronic Resource
    Organometallphosphin-substituierte Übergangsmetallkomplexe, VII. Organometallphosphin-tricarbonyl-nickel(0)-Komplexe (1970)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 103 (1970), S. 1383-1390 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Organometalphosphine-substituted Transition Metal Complexes, VII. Organometalphosphinetricarbonylnickel(0) ComplexesThe reaction of tetracarbonyl nickel with tri(tert-butyl)phosphine, tris(trimethylsilyl)-, tris(trimethylgermyl)-, tris(trimethylstannyl)-, and tris(trimethylplumbyl)phosphine as well as with trimethylstannyldiphenylphosphine, bis(trimethylstannyl)phenylphosphine, and bis(diphenylphosphino)phenylarsine results in the elimination of one CO-ligand and the formation of corresponding organometalphosphinetricarbonylnickel(0) complexes. The i.r., 1H n.m.r., and 31P n.m.r. spectra are reported and discussed.
    Notes: Tetracarbonylnickel reagiert mit Tri(tert.-butyl)-phosphin, Tris(trimethylsilyl)-, Tris(trimethylgermyl)-, Tris(trimethylstannyl)- und Tris(trimethylplumbyl)-phosphin sowie mit Trimethylstannyl-diphenyl-phosphin, Bis(trimethylstannyl)-phenyl-phosphin und Bis(diphenylphosphino)-phenyl-arsin unter Abspaltung eines CO-Liganden und Bildung entsprechender Organometallphosphin-tricarbonyl-nickel(0)-Komplexe. Die Infrarot-, 1H-NMR-und 31P-NMR-Spektren werden mitgeteilt und diskutiert.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19701030510
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