On some strategies to design new high energy density molecules

Some new design principles of CHNO based high energy density molecules are explored. Several new molecules designed on the basis of these principles using the skeletal structures of RDX (1,3,5-trinitro-1,3,5-triazacyclohexane), HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) and TNAZ (1,3,3-trinitroazetidine) are studied to validate these principles. The effect of substituent groups on density and heats of reaction are examined. The structure, stability and detonation properties of these new molecular systems are presented. Some of these compounds are found to be promising candidates for synthetic studies.