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Digitale Medien

Vinamidin-Chelate des Bors (1990)

Kuhn, Norbert ; Kuhn, Annette ; Speis, Martin ; [weitere]

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 123 (1990), S. 1301-1306

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ISSN: 0009-2940

Schlagwort(e): 1,3,2-Diazaborinies, dihydro- ; Protonation ; Calculations, AMI, 4-31G ; Chemistry ; Inorganic Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Vinamidine Boron Chelate CompoundsThe chelate compound 7 is obtained by the reaction of the vinamidine 6 with Et2O - BF3. Protonation with HBF4 gives the cation 11. Comparison of the calculated and experimentally determined structures demonstrates 7 and 11 to be heterocyclic analogues of the cyclohexadienide 5 and 1,4-cy-cyclohexadiene (12).

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/cber.19901230613

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Digitale Medien

1,3,2-Diazaborinium-Verbindungen - neue Heteroaren-Kationen des Bors (1991)

Kuhn, Norbert ; Kuhn, Annette ; Lewandowski, Jörg ; [weitere]

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 124 (1991), S. 2197-2201

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ISSN: 0009-2940

Schlagwort(e): 1,3,2-Diazaborinium Compounds ; Calculations, AM1 ; Chemistry ; Inorganic Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 1,3,2-Diazaborinium Compounds - New Cationic Boron HeteroarenesThe diazaborinium cation 9 is obtained by the reaction of the vinamidine boron chelate 8 with Et2O - BF3. The cyclic aluminium compound 13 forms with the dichloroboranes RBCl2 (R = Cl, Et, Ph) the cations 15,16a, and 16b. AM1 calculations demonstrate the π interaction of the boron with the nitrogen atoms as well as with the fluoro substituent.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/cber.19911241009

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Basis set and correlation energy dependence of geometry and harmonic frequencies of difluoroethane, CHF2CH3Dedicated to Prof. Peter Sartori on the occasion of his 60th birthday. (1992)

Speis, Martin ; Buss, Volker

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 13 (1992), S. 142-147

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ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: Optimum geometries and harmonic frequencies calculated at the Hartree-Fock and the MP2 level are reported for the fluorohydrocarbon CHF2CH3; basis sets employed range from STO-3G to 6-311G**. The significantly shortened C—C distance of 1.50 Å is reproduced already with the simplest split-valence basis set; the C—F distance of 1.36 Å on the other hand needs MP2 correction at least at the double-ζ or 6-311G* level. Symmetry coordinates defined in terms of internal coordinates are in qualitative agreement with available experimental evidence. Even the best basis set yields frequencies that differ from experimental (anharmonic) values by up to 200 cm-1 indicating the well-known necessity of including higher-order force constants if quantitative agreement with experiment is to be achieved.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540130204

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