Structure of the 1,3-dinitrobenzene dianion studied by multiconfigurational methods

被引：0
|
作者：
M. N. Mikhailov
A. S. Mendkovich
M. B. Kuz’minskii
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 | 2007年 / 56卷
关键词：
dianion; 1,3-dinitrobenzene; quantum chemical calculations;
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摘要：
The structure of the 1,3-dinitrobenzene dianion in the ground and lowest excited electron states was studied by quantum chemical methods. The dianion, unlike the radical anion, is characterized by the symmetrical structure in both the ground triplet (3B1) and lowest excited singlet (1A1) states. The wave function of the singlet state has the biradical character to a great extent. The singlet-triplet splitting calculated by the CASSCF and MRMP2 methods is 6 and 2 kcal mol−1, respectively.
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页码：1461 / 1463
页数：2
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