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

Grigorii Mendelevich Khrapkovskii 1
Grigorii Mendelevich Khrapkovskii
, 
Alexander Georgievich Shamov 1
Alexander Georgievich Shamov
, 
Ekaterina Valer'evna Nikolaeva 1
Ekaterina Valer'evna Nikolaeva
, 
Denis Vladimirovich Chachkov 1, 2
Denis Vladimirovich Chachkov
1 Kazan National Research Technological University
2 Kazan Scientific Centre of the Russian Academy of Sciences
10.1070/RC2009v078n10ABEH004053
Published 30 November 2008
Communication , Volume 78, Issue 10, 903-942
47
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Khrapkovskii G. M. et al. Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculation // Russian Chemical Reviews. 2009. Vol. 78. No. 10. pp. 903-942.
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Khrapkovskii G. M., Shamov A. G., Nikolaeva E. V., Chachkov D. V. Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculation // Russian Chemical Reviews. 2009. Vol. 78. No. 10. pp. 903-942.
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TY - JOUR
DO - 10.1070/RC2009v078n10ABEH004053
UR - https://rcr.colab.ws/publications/10.1070/RC2009v078n10ABEH004053
TI - Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculation
T2 - Russian Chemical Reviews
AU - Khrapkovskii, Grigorii Mendelevich
AU - Shamov, Alexander Georgievich
AU - Nikolaeva, Ekaterina Valer'evna
AU - Chachkov, Denis Vladimirovich
PY - 2009
DA - 2008/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 903-942
IS - 10
VL - 78
ER -
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@article{2009_Khrapkovskii,
author = {Grigorii Mendelevich Khrapkovskii and Alexander Georgievich Shamov and Ekaterina Valer'evna Nikolaeva and Denis Vladimirovich Chachkov},
title = {Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculation},
journal = {Russian Chemical Reviews},
year = {2009},
volume = {78},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC2009v078n10ABEH004053},
number = {10},
pages = {903--942},
doi = {10.1070/RC2009v078n10ABEH004053}
}
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Khrapkovskii, Grigorii Mendelevich, et al. “Mechanisms of the gas-phase decomposition of C-nitro compounds inferred from quantum chemical calculation.” Russian Chemical Reviews, vol. 78, no. 10, Nov. 2009, pp. 903-942. https://rcr.colab.ws/publications/10.1070/RC2009v078n10ABEH004053.
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Abstract

Data on the mechanisms of the gas-phase monomolecular 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.