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

被引：0
作者：
I. L. Dalinger
D. V. Khakimov
T. K. Shkineva
I. A. Vatsadze
G. P. Popova
T. S. Pivina
S. A. Shevelev
机构：
[1] Russian Academy of Sciences,N. D. Zelinsky Institute of Organic Chemistry
来源：
Chemistry of Heterocyclic Compounds | 2013年 / 48卷
关键词：
dinitropyrazoles; trinitropyrazoles; σ-complexes; nucleophilic substitution; quantum-chemical calculations; reactivity; selective substitution;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：1646 / 1651
页数：5
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