The structure and force fields of the CH3-nClnSiH3 (n=0-3) compounds according to spectral data and quantum-mechanical calculationsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:405
Последняя страница:412
Аннотация:Density functional quantum-mechanical calculations of the optimized structures, harmonic force fields, and vibrational frequencies of the CH3SiH3, CH2ClSiH3, CHCl2SiH3, and CCl3SiH3 molecules were performed at the B3LYP/6-31G(*), B3LYP/6-31 1++G(**), and B3LYP/aug-cc-pVDZ levels. An assignment of vibrational frequencies was suggested and structure-property correlations considered.