Differentiation of the molecular structures of nitro compounds as the basis for simulation of their thermal destruction processes

Data on the experimental and theoretical studies of thermal decomposition of C- and N-nitro derivatives of aliphatic, alicyclic, aromatic and heteroaromatic compounds, which served as the basis for the development of an ab initio appoach to the prediction of the mechanisms of thermolysis of energetic compounds, are described systematically. The relationships between the structures and thermolysis mechanisms of compounds based on differentiation of the structural fragments depending on the functional surrounding of nitro groups are identified. Using the RRN (Recombination Reaction Network) strategy and original CASB (Computer Assisted Structure Building) software, full reaction mechanisms for the thermal destruction of nitro compounds at different thermal decomposition levels (including extensive ones) are simulated. The full set of possible mechanisms of thermal decomposition of 38 nitro compounds of different classes is presented.