NONEMPIRICAL SQM FF CALCULATION OF VIBRATIONAL-SPECTRA FOR THE ACETONITRILE MOLECULE COORDINATED TO LEWIS-ACIDS BF3 AND BCL3

Authors
ABLAEVA MA ZSIDOMIROV GM PELMENSHCHIKOV AG BURGINA EB BALTAKHINOV VP
Citation
Ma. Ablaeva et al., NONEMPIRICAL SQM FF CALCULATION OF VIBRATIONAL-SPECTRA FOR THE ACETONITRILE MOLECULE COORDINATED TO LEWIS-ACIDS BF3 AND BCL3, Reaction kinetics and catalysis letters, 48(2), 1992, pp. 569-574
Citations number
6
Journal title
Reaction kinetics and catalysis letters → ACNP
ISSN journal
01331736
Volume
48
Issue
2
Year of publication
1992
Pages
569 - 574
Database
ISI
SICI code
0133-1736(1992)48:2<569:NSFCOV>2.0.ZU;2-N
Abstract
In terms of SQM FF method, nonempirical quantum-chemical calculations of vibrational spectra for acetonitrile molecule coordinated to Lewis acids BF3 and BCl3 were carried out. Scaling factors were obtained fro m the conditions to reproduce vibrational spectra of CH3CN and CD3CN m olecules. Contribution of the increase in the power force constant and the kinetic effect of the N --> B bond to the shift of nu(CN) and nu( CC) under coordination has been determined.