Quantum-mechanical calculations of the structure and vibrational spectra of CH3-nClnSiF3 (n=0-3) substituted methylsilanesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Quantum-mechanical calculations of the optimized structures, barriers to internal rotation about the Si-C bond, harmonic force fields, and vibrational frequencies of CCH3SiF3, CH2ClSiF3, CHCl2SiF3, and CCl3SiF3 were performed using the Hartree-Fock approximation and density functional theory at the MP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311++G**, B3LYP/aug-cc-pVDZ, and B3LYP/aug-cc-pVTZ levels. A new interpretation of the infrared absorption and Raman spectra of the compounds was suggested on the basis of the theoretical results.