Nonempirical SQM FF calculation of vibrational spectra for the acetonitrile molecule coordinated to Lewis acids BF<sub>3</sub> and BCl<sub>3</sub>期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Nonempirical SQM FF calculation of vibrational spectra for the acetonitrile molecule coordinated to Lewis acids BF₃ and BCl₃

Authors:	M. A. Ablaeva G. M. Zsidomirov A. G. Pelmenshchikov E. B. Burgina V. P. Baltakhinov

Affiliation:	(1) Institute of Catalysis, 630090 Novosibirsk, Russia;(2) State University, 703004 Samarkand, Uzbekistan

Abstract:	In terms of SQM FF methods, nonempirical quantumchemical calculations of vibrational spectra for acetonitrile molecule coordinated to Lewis acids BF₃ and BCl₃ were carried out. Scaling factors were obtained from the conditions to reproduce vibrational spectra of CH₃CN and CD₃CN molecules. Contribution of the increase in the power force constant and the kinetic effect of the NB bond to the shift of _CN and _CC under coordination has been determined. SQM FF BF₃ BCl₃. CH₃CN CD₃CN. NB _CN _CC .

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