Preliminary analysis of usage prospects of nitrogen-rich energetic heterocycles

摘要

Details of the chemical structure, their interrelations with the formation enthalpy and the single crystal density are evaluated using statistical analysis of energetic materials from a database containing more than 1000 solid organic substances containing carbon, hydrogen, oxygen, nitrogen, sulfur and fluorine atoms. The Method of Atomic Contributions (MAC) is developed to evaluate the formation enthalpy and density of energetic single crystals. The efficiency of the method is illustrated by the example of the calculated parameters of energetic compounds of various chemical classes. Physicochemical parameters were calculated for a number of oxadiazole and tetrazine derivatives and prospects for their use as energetic materials were analyzed.