Computational Study of Azide-oxirane as High-energy-density Materials

The azide oxiranes were studied at the CCSD（T）/cc-PVDZ//MP2/cc-PVDZ level in this paper. The sublimation enthalpies and heats of formation both in gas phase and solid state were calculated. The thermodynamics stability was predicted by using the bond dissociation energy and characteristic height, through which all title compounds are confirmed to be more stable than hexanitrohexaazaisowurtzitane（CL-20） and A, B;and D are less sensitive than hexahydro-1,3,5,-trinitro-1,3,5-triazine（RDX）. Furthermore, the detonation property was measured by the specific impulse. The detonation performance of the title compounds is comparable to that of RDX. Our results can provide basic information for the molecular design of novel high-energy-density compounds.