Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3 Full article
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Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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| Output data | Year: 1992, Volume: 48, Number: 2, Pages: 569-574 Pages count : 6 DOI: 10.1007/BF02162709 | ||||
| Tags | Physical Chemistry; Acetonitrile; Catalysis; CH3CN; Lewis Acid; Acetonitrile; Boron compounds; Catalysts; Inorganic acids; Spectrum analysis | ||||
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Abstract:
In terms of SQM FF methods, nonempirical quantum-chemical 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 N→B bond to the shift of νCN and νCC under coordination has been determined.
Cite:
Ablaeva M.A.
, Zsidomirov G.M.
, Pelmenshchikov A.G.
, Burgina E.B.
, Baltakhinov V.P.
Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3
Reaction Kinetics and Catalysis Letters. 1992. V.48. N2. P.569-574. DOI: 10.1007/BF02162709 WOS Scopus РИНЦ ANCAN OpenAlex
Nonempirical SQM FF Calculation of Vibrational Spectra for the Acetonitrile Molecule Coordinated to Lewis Acids BF3 and BCl3
Reaction Kinetics and Catalysis Letters. 1992. V.48. N2. P.569-574. DOI: 10.1007/BF02162709 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Jul 10, 1992 |
| Accepted: | Sep 29, 1992 |
| Published print: | Dec 1, 1992 |
Identifiers:
| Web of science: | WOS:A1992KX90200030 |
| Scopus: | 2-s2.0-0026972703 |
| Elibrary: | 28438462 |
| Chemical Abstracts: | 1993:417185 |
| Chemical Abstracts (print): | 119:17185 |
| OpenAlex: | W1969460779 |