Abstract
In this paper, important properties of some new derivatives of dinitro triazolyl triazine as novel heterocyclic energetic compounds are evaluated and discussed by using some reliable models. The predicted properties are also compared with octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as a benchmark compound and 2,4,6-trinitro-1,3,5-triazine (TNTA) as a theoretically new high performance energetic compound. It is shown that some of these compounds can be seen as interesting high-nitrogen organic explosives with relatively low sensitivity which could be introduced for some important industrial applications. Since some of the new compounds have good oxygen balance, calculated specific impulses confirm that these compounds can be considered as suitable oxidizers in solid propellants.
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