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

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.