Computer simulation of thermal decomposition mechanisms for nitro-derivatives of 1,3,5-triazine

摘要

On the basis of previously developed methodology for simulation of thermal decomposition mechanisms of organic compounds, computer modeling the thermolysis process of 1,3,5-triazine, 2,4,6-trinitro-1,3,5-triazine, and 2,4,6-tris(trinitromethyl)-1,3,5-triazine was performed. Further, in the framework of the density functional theory (DFT) on B3LYP/6-31G~*, the activation energy of the reactions at the initial stage of decomposition process was calculated and screening the most favorable pathways of compounds decay was carried out. The results of computer simulation were compared with experimental data.