AB-INITIO STUDY OF THE NU(CO2) MODE IN EDA COMPLEXES

被引：43
|
作者：
JAMROZ, MH
DOBROWOLSKI, JC
BAJDOR, K
BOROWIAK, MA
机构：
[1] Industrial Chemistry Research Institute, Rydygiera, Warsaw
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 349卷
关键词：
D O I：
10.1016/0022-2860(95)08696-S
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：
Stabilization energy, geometry and v(2) mode of CO2 molecule in EDA complexes with organic electron donors are ab initio modeled using SPARTAN program. We prove that the splitting of v(2) mode, observed previously in IR spectra, is an effect of removing the double degeneracy of this mode in the complex resulted from the deformation of CO2 moiety. The dependence of the deformation on complex stabilization energy is discussed.
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页码：9 / 12
页数：4
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