A multiconfigurational study of anion-radical and dianion of 1,3-dinitrobenzene

被引：17
|
作者：
Mikhailov, M. N. [1 ]
Mendkovich, A. S. [1 ]
Kuminsky, M. B. [1 ]
Rusakov, A. I. [2 ]
机构：
[1] Russian Acad Sci, ND Zelinskii Organ Chem Inst, Moscow 119991, Russia
[2] PG Demidov Yaroslavl State Univ, Yaroslavl 150000, Russia
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 847卷 / 1-3期
关键词：
anion-radical; dianion; 1,3-dinitrobenzene; intramolecular electron transfer; CASSCF; MRMP2;
D O I：
10.1016/j.theochem.2007.09.006
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：
The CASSCF method was used to reveal the structure of anion-radical (AR) and dianion (DA) of 1,3-dinitrobenzene in ground and lowest excited states. The calculations indicate the presence of two asymmetric ((2)A") and one C-2v symmetric ((2)A(2)) structures of AR. The asymmetric AR-(2)A" structure is 4 kcal/mol more stable than the symmetric AR-(2)A(2) configuration. In contrast to AR, DA in the ground triplet (B-3(1)) and in the lowest singlet ((1)A(1)) states is characterized by the C-2v symmetric structure. The wavefunction of the singlet state is of biradical nature and the singlet triplet splitting for DA is equal to 2 kcal/mol. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：103 / 106
页数：4
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