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.

引用

页码：1646 / 1651

页数：5

共 68 条

[21]

Kachala V. V.(undefined)undefined undefined undefined undefined-undefined

[22]

Strelenko Yu. A.(undefined)undefined undefined undefined undefined-undefined

[23]

Shkineva T. K.(undefined)undefined undefined undefined undefined-undefined

[24]

Shevelev S. A.(undefined)undefined undefined undefined undefined-undefined

[25]

Zaitsev AA(undefined)undefined undefined undefined undefined-undefined

[26]

Dalinger IL(undefined)undefined undefined undefined undefined-undefined

[27]

Shevelev SA(undefined)undefined undefined undefined undefined-undefined

[28]

Dalinger IL(undefined)undefined undefined undefined undefined-undefined

[29]

Vatsadze IA(undefined)undefined undefined undefined undefined-undefined

[30]

Popova GP(undefined)undefined undefined undefined undefined-undefined

← 1 2 3 4 5 6 7 →