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

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

Журнал

Journal of Molecular Structure: THEOCHEM
ISSN: 0166-1280 , E-ISSN: 1872-7999

Вых. Данные

Год: 2007, Том: 847, Номер: 1-3, Страницы: 103-106 Страниц : 4 DOI: 10.1016/j.theochem.2007.09.006

Авторы

Mikhailov M.N. ¹ , Mendkovich A.S. ¹ , Kuzminsky M.B. ¹ , Rusakov A.I. ²

Организации

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 47, Moscow 119991, Russian Federation
2	P.G. Demidov Yaroslavl State University, Sovetskaya Street 14, Yaroslavl 150000, Russian Federation

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 (2A″) and one C2v symmetric (2A2) structures of AR. The asymmetric AR-2A″ structure is 4 kcal/mol more stable than the symmetric AR-2A2 configuration. In contrast to AR, DA in the ground triplet (3B1) and in the lowest singlet (1A1) states is characterized by the C2v 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.

Mikhailov M.N. , Mendkovich A.S. , Kuzminsky M.B. , Rusakov A.I.
A multiconfigurational study of anion-radical and dianion of 1,3-dinitrobenzene
Journal of Molecular Structure: THEOCHEM. 2007. V.847. N1-3. P.103-106. DOI: 10.1016/j.theochem.2007.09.006 WOS OpenAlex

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