| Autor: |
Ablaeva, M., Zsidomirov, G., Pelmenshchikov, A., Burgina, E., Baltakhinov, V. |
| Zdroj: |
Reaction Kinetics and Catalysis Letters; December 1992, Vol. 48 Issue: 2 p569-574, 6p |
| Abstrakt: |
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 N→B bond to the shift of νCN and νCC under coordination has been determined. |
| Databáze: |
Supplemental Index |
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