Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame.

In order to discover more potential high energy compounds, five computer-aided design methods were founded, and 20 high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame were designed. The first step of computer-aided design methods was to design new frame M. Three combination rules were invented, they were simple double-points rule, complicated double-points rule, and complicated multi-points rule. The second step of computer-aided design methods was to design 1,2,3,4-tetrazine 1,3-dioxides derivants by connecting M to 1,2,3,4-tetrazine-1,3-dioxides. Two combination rules were invented, they were simple single-points rule and double-points rule. All the structures are ring-fused or caged compounds including 1,2,3,4-tetrazine-1,3-dioxide. In these compounds, almost half of them have positive or zero oxygen balances, and the nitrogen contents of 17 compounds are over 40%. The densities and detonation velocities of all compounds are over 1.98 g cm-3 and 9500 m s-1 respectively. -N = N- group and -NO2 group have a major contribution to enthalpy of formation, detonation heat, and power index. -O- group and -ONO2 group have the main contribution to density, detonation velocity, and detonation pressure.