Quantum-chemical study of the reactivity of di- and trinitropyrazoles

Quantum-chemical study of the reactivity of di- and trinitropyrazoles Full article

Journal

Chemistry of Heterocyclic Compounds
ISSN: 1573-8353 , E-ISSN: 0009-3122

Output data

Year: 2013, Volume: 48, Number: 11, Pages: 1646-1651 Pages count : 6 DOI: 10.1007/s10593-013-1187-3

Authors

Dalinger I.L. ¹ , Khakimov D.V. ¹ , Shkineva T.K. ¹ , Vatsadze I.A. ¹ , Popova G.P. ¹ , Pivina T.S. ¹ , Shevelev S.A. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow, 119991, Russia

Quantum chemistry methods (DFT B3LYP/6-31G* (3-21G)) were used to calculate the three-dimensional and electronic structure of 4-chloro-3,5-dinitro- and 3,4,5-trinitropyrazoles, as well as their model σ-complexes. Possible reasons for the peculiar reactivity of 3,4,5-trinitropyrazole, 4-chloro-3,5-dinitropyrazole, and their derivatives were examined.

Dalinger I.L. , Khakimov D.V. , Shkineva T.K. , Vatsadze I.A. , Popova G.P. , Pivina T.S. , Shevelev S.A.
Quantum-chemical study of the reactivity of di- and trinitropyrazoles
Chemistry of Heterocyclic Compounds. 2013. V.48. N11. P.1646-1651. DOI: 10.1007/s10593-013-1187-3 WOS Scopus OpenAlex

Web of science:	WOS:000316014800007
Scopus:	2-s2.0-84877804648
OpenAlex:	W2007714416

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OpenAlex	4
Scopus	3
Web of science	4