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

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-di...

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Bibliographic Details
Published in:Chemistry of heterocyclic compounds (New York, N.Y. 1965) N.Y. 1965), 2013-02, Vol.48 (11), p.1646-1651
Main Authors: Dalinger, I. L., Khakimov, D. V., Shkineva, T. K., Vatsadze, I. A., Popova, G. P., Pivina, T. S., Shevelev, S. A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Explosives
Organic Chemistry
Pharmacy
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Summary: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.
ISSN:0009-3122
1573-8353
DOI:10.1007/s10593-013-1187-3