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

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

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2005, Volume: 54, Number: 12, Pages: 2735-2737 Pages count : 3 DOI: 10.1007/s11172-006-0185-3

Authors

Mikhailov M.N. ¹ , Mendkovich A.S. ¹ , Kuz’minskii M.B. ¹ , Kapranov V.A. ² , Rusakov A.I. ²

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
2	P. G. Demidov Yaroslavl State University, Yaroslavl, Russian Federation

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.

Mikhailov M.N. , Mendkovich A.S. , Kuz’minskii M.B. , Kapranov V.A. , Rusakov A.I.
Electronic structure of 1,3-dinitrobenzene radical anion: A multiconfigurational quantum chemical study
Russian Chemical Bulletin. 2005. V.54. N12. P.2735-2737. DOI: 10.1007/s11172-006-0185-3 WOS Scopus OpenAlex

Web of science:	WOS:000238274800005
Scopus:	2-s2.0-33744776984
OpenAlex:	W2059243839

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