Electronic structure of 1,3-dinitrobenzene radical anion: A multiconfigurational quantum chemical study

被引：0
|
作者：
M. N. Mikhailov
A. S. Mendkovich
M. B. Kuz’minskii
V. A. Kapranov
A. I. Rusakov
机构：
[1] Russian Academy of Sciences,N. D. Zelinsky Institute of Organic Chemistry
[2] P. G. Demidov Yaroslavl State University,undefined
来源：
Russian Chemical Bulletin | 2005年 / 54卷
关键词：
radical anion; 1,3-dinitrobenzene; intramolecular electron transfer; quantum chemical calculations; CASSCF method;
D O I：
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学科分类号：
摘要：
The structure of 1,3-dinitrobenzene radical anion in the doublet ground and lowest excited states was studied by ab initio multiconfiguration CASSCF methods. The results of calculations suggest the existence of one symmetrical and two asymmetrical structures of the radical anion. The energies of these structures were estimated.
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页码：2735 / 2737
页数：2
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