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

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

Journal

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

Output data

Year: 2007, Volume: 56, Number: 7, Pages: 1461-1463 Pages count : 3 DOI: 10.1007/s11172-007-0222-x

Authors

Mikhailov M.N. ¹ , Mendkovich A.S. ¹ , Kuz’minskii M.B. ¹ , 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 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.

Mikhailov M.N. , Mendkovich A.S. , Kuz’minskii M.B. , Rusakov A.I.
Structure of the 1,3-dinitrobenzene dianion studied by multiconfigurational methods
Russian Chemical Bulletin. 2007. V.56. N7. P.1461-1463. DOI: 10.1007/s11172-007-0222-x WOS Scopus OpenAlex

Web of science:	WOS:000251971800027
Scopus:	2-s2.0-37649018285
OpenAlex:	W2041962723

DB	Citing
OpenAlex	1
Scopus	1
Web of science	2