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

被引：9

作者：

ABLAEVA, MA ^{[1
]}

ZSIDOMIROV, GM ^{[1
]}

PELMENSHCHIKOV, AG ^{[1
]}

BURGINA, EB ^{[1
]}

BALTAKHINOV, VP ^{[1
]}

机构：

[1] STATE UNIV SAMARKAND,SAMARKAND 703004,UZBEKISTAN

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 1992年 / 48卷 / 02期

关键词：

D O I：

10.1007/BF02162709

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 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 nu(CN) and nu(CC) under coordination has been determined.

引用

页码：569 / 574

页数：6

共 6 条

[1] ABINITIO SQM FF CALCULATIONS OF VIBRATIONAL FREQUENCIES OF ACETONITRILE COORDINATED TO LEWIS-ACIDS [J].