The study of chemical micromechanism governing detonation initiation of somem-dinitrobenzopolyazaarenes

Abstract Electronic charges, q, at nitrogen atoms of twelve m-dinitrobezopolyazaarenes were calculated by means of ab initio HF/6–31G∗∗ and semi-empirical AM1 methods. The relationships have been confirmed between squares of the detonation velocities or, as the case may be, the detonation heats of the azaarenes and q-values for primarily split off nitro groups. These relationships were considered as an analogue of modified Evans-Polanyi-Semenov equation and so they directly specify the most reactive nitro groups of m-dinitrobenzopolyazaarene molecules in the detonation.