G. M. Khrapkovskii, A. G. Shamov, E. V. Nikolaeva, D. V. Chachkov, “Mechanisms of the gas-phase decomposition of <i>C</i>-nitro compounds inferred from quantum chemical calculation”, Usp. Khim., 2009, Volume 78, Issue 10,Pages <nobr>980

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

G. M. Khrapkovskii^a, A. G. Shamov^a, E. V. Nikolaeva^a, D. V. Chachkov^ab

^a Kazan National Research Technological University
^b Kazan Scientific Centre of the Russian Academy of Sciences

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.

Received: 23.03.2009

DOI: 10.1070/RC2009v078n10ABEH004053