Nonempirical quantum-chemical calculations of the structure and conformations of the 2,2-dichloroethanal molecule in the lowest excited singlet state

被引：0
|
作者：
Bataev V.A. [1 ]
Kudich A.V. [1 ]
Abramenkov A.V. [1 ]
Godunov I.A. [1 ]
机构：
[1] Moscow State University, Moscow
来源：
Russian Journal of General Chemistry | 2002年 / 72卷 / 7期
基金：
俄罗斯基础研究基金会;
关键词：
Carbonyl; Potential Energy; Energy Surface; Electron Transition; Potential Energy Surface;
D O I：
10.1023/A:1020754816850
中图分类号：
学科分类号：
摘要：
The structure of the 2,2-dichloroethanal molecule (CHCl2CHO) in the lowest excited singlet state was calculated by the nonempirical multiconfigurational self-consistent field method. The electron transition of CHCl2CHO from the ground to lowest excited singlet state is accompanied by rotation of the CHCl2 group, and the carbonyl fragment becomes nonplanar. The potential energy surface for the excited CHCl2CHO molecule contains six minima corresponding to three pairs of enantiomers. This surface was used to solve torsion and inversion motion problems in the one-dimensional approximation and also two-dimensional torsion-inversion problem. Comparison of the results showed a relation between torsion and inversion motions.
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页码：1093 / 1098
页数：5
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