Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculations

被引：41

作者：

Khrapkovskii, G. M. ^{[1
]}

Shamov, A. G. ^{[1
]}

Nikolaeva, E. V. ^{[1
]}

Chachkov, D. V. ^{[1
]}

机构：

[1] Kazan State Technol Univ, Kazan 420015, Russia

来源：

RUSSIAN CHEMICAL REVIEWS | 2009年 / 78卷 / 10期

关键词：

UNIMOLECULAR DECOMPOSITION; THERMAL-DECOMPOSITION; AB-INITIO; PREEXPONENTIAL FACTOR; ELIMINATION CHANNELS; MASS-SPECTRA; NITROMETHANE; DINITROMETHANE; DISSOCIATION; PYROLYSIS;

D O I：

10.1070/RC2009v078n10ABEH004053

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Data on the mechanisms of the gas-phase mono-molecular decomposition of nitroalkanes, nitroalkenes and nitroarenes obtained with the use of state-of-the-art quantum chemical methods are systematically surveyed. Considerable attention is focused on the discussion of the multistep decompositions of nitro compounds into elementary experimentally observed products. Peculiarities of the competition of various mechanisms and the influence of the molecular structure on the changes in the Arrhenius parameters of the primary reaction step are addressed. The bibliography includes 125 references.

引用

页码：903 / 943

页数：41

共 124 条

[1]

[Anonymous], KINET KATAL

[2] Transamination reactions of 1,1-diamino-2,2-dinitroethene (FOX-7) [J].