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  • Chemistry  (76)
  • Inorganic Chemistry  (16)
  • Atomic, Molecular and Optical Physics  (6)
  • Bronze Age  (2)
  • Density functional calculations  (2)
  • Transition states  (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
    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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  • 3
    Electronic Resource
    Electronic Resource
    New approaches to prehistoric land-use reconstruction in south-western Germany (1996)
    Springer
    Vegetation history and archaeobotany 5 (1996), S. 65-79 
    Details
    ISSN: 1617-6278
    Keywords: Late Neolithic ; Bronze Age ; Germany ; Prehistoric farming ; Cultural landscape
    Source: Springer Online Journal Archives 1860-2000
    Topics: Archaeology , Biology
    Notes: Abstract Botanical on-site and off-site data relating to Late Neolithic and Bronze Age settlement phases in south-western Germany are compared with a view to reconstructing economic and environmental change. The large differences between the Neolithic and Bronze Age as regards forest composition, crops and crop weeds, and charcoal input are explained in terms of different types of agronomic systems and hence cultural landscape. In the Late Neolithic, shifting cultivation, involving slash and burn, was practised with the result that the landscape was largely dominated by tall shrubs. In the Bronze Age there were more or less permanent arable fields with only short fallow phases. The agronomic system and the resulting cultural landscape was already similar to that of the medieval period and, especially, early medieval time.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00189436
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  • 4
    Electronic Resource
    Electronic Resource
    Progress in synthesis and application of segmented polymersDedicated to Prof. Dr. H. Sinn on the occasion of his 65th birthday (1994)
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 223 (1994), S. 47-60 
    Details
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: Maßgeschneiderte segmentierte Polymere spielen eine Schlüsselrolle bei der Entwicklung von neuen polymeren Materialien. In Abhängigkeit von den molekularen Architekturen der segmentierten Polymeren kann die Ausbildung von Polymermorphologien und von Eigenschaftssynergien gesteuertwerden. An ausgewählten Beispielen werden grundlegende Konzepte und neuere Entwicklungen vorgestellt. Segmentierte Silikon-Flüssigkautschuke, wo unverträgliche Silikonsegmente von zwei mischbaren Oligo(caprolacton)-Segmenten flankiert werden, sind wirkungsvolle Zähmodifikatoren für Epoxidharze. In nanophasenseparierten IPNs auf Basis dieser Silikon-modifizierter Epoxidharze kann die Schlagzähigkeit ohne Verlust der Dimensionsstabilität erhöht werden. Kompatibilisierte Blends aus segmentierten phenolischen Polyurethan- und epoxidfunktionellen Nitril-Flüssigkautschuken bilden diskrete Blend-Mikrophasen, die in Epoxidprepregs dispergiert sind und strukturelles Verkleben von Aluminium in Faser-Metall Laminaten ermöglichen. Reaktive Blendtechnologien werden entwickelt, um während der Polymerverarbeitung, z.B. von Polypropylen/Polyamid 6 Blends, in-situ Phasenvermittler herzustellen. Durch Einbau von definierten Oligo(tetrafluoroethene) Segmenten in Kodensationspolymere werden neben thermischen und mechanischen Eigenschaften auch Oberflächenspannungen und Gasdurchlässigkeiten variiert.
    Notes: Tailor-made segmented polymers play a key role in the development of novel polymeric materials exhibiting unsual bulk and surface properties. As a function of molecular architectures of segmented polymers, it is possible to control polymer morphologies and to achieve property synergisms. Selected examples are presented to illustrate basic concepts and recent developments. Segmented reactive liquid rubbers, containing an immiscible silicone segment flanked by two miscible oligo(caprolactone) segments, are efficient epoxy toughening agents. In such nano-phase-separated silicone-modified IPNs impact strength is improved without sacrificing dimensional stability. Compatibilized blends of segmented phenolic polyurethane and nitrile liquid rubbers produce rubber blend microphases dispersed in epoxy prepregs which are used to bond aluminum sheets in structural laminates. Reactive blending technologies are developed to produce segmented polymers as blend compatibilizers during melt processing, e.g., of polypropylene/polyamide 6 blends. Incorporation of oligo(tetrafluoroethene) segments into various condensation polymers modifies thermal and mechanical properties as well as surface tension and gas permeabilities.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/apmc.1994.052230104
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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    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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  • 9
    Electronic Resource
    Electronic Resource
    Density Functional Studies on Amino-Substituted Methane and Silane (1997)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 130 (1997), S. 1745-1749 
    Details
    ISSN: 0009-2940
    Keywords: Density functional calculations ; Tetra(amino)methane ; Tetra(amino)silane ; Transition states ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In all-electron density functional calculations on mono- and tetraaminosubstituted methane and silane the coordination around the nitrogen center is found, in complete agreement with experiment, to be less pyramidal in the silicon compounds. The calculated barrier to inversion at nitrogen is only 0.6 kcal/mol in silylamine, while in methylamine it is 5.5 kcal/mol. The larger flexibility is attributed to the greater ionic character of the Si-N bond compared to that of the C-N bond. In tetra(amino)methane, inversion of one amino group leads to a local minimum (calculated inversion barrier: 6.4 kcal/mol), while a corresponding structure (or barrier) does not exist for the silicon compound. Due to the steric influence of the amino groups, the barrier to rotation around the C-N bond is larger in the tetrasubstituted compound (6.4 kcal/mol compared to 2.3 kcal/mol in methylamine). While the average binding energy of the amino groups is similar in both tetra(amino)compounds, the binding energy of the fourth ligand is about 25% larger in the silicon compound for both homolytic and heterolytic bond cleavage. This difference arises from the relative stabilization of the tri(amino)-methyl species, due to some n contribution to the C-N bond.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19971301207
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  • 10
    Electronic Resource
    Electronic Resource
    Rotations, quaternions and double groups. By Simon L. Altmann, Clarendon Press, Oxford, 1986, 317 pp. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 401-401 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320310
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