期刊
CHEMICAL PHYSICS LETTERS
卷 442, 期 1-3, 页码 119-123出版社
ELSEVIER
DOI: 10.1016/j.cplett.2007.05.049
关键词
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Karplus coefficients for chi 1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C-1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals sigma(C-C) and sigma(C-H) of the coupling pathway with the vicinal coupling constants is obtained. (C) 2007 Elsevier B.V. All rights reserved.
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