Transformation mechanisms of 2,4-dinitro-2,4-diazapentane in formation and decomposition processes

摘要

On the example of a widely used component of rocket fuels - 2,4-dinitro-2,4-diazapentane (OCPX) - the computer simulation of two opposite processes (formation and decomposition) have been performed. On the base of DFT quantum chemical methods the mechanisms of its formation have been calculated which are in a good agreement with the experimental data. Applying a set of methods of mathematical chemistry and computer modeling the processes of its decomposition have been studied at the different stages of decay, including the deep stages. The common intermediates for both processes have been identified and the calculated limiting stages of the corresponding reactions have been obtained.