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

作     者：LI Bu-Tong LI Lu-Lin YANG Chuan LI Bu-Tong;LI Lu-Lin;YANG Chuan

作者机构：School of Chemistry and Materials ScienceGuizhou Education UniversityGuiyang 550018China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第7期

页      面：1261-1265页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the Natural Science Foundation of Guizhou Education University(No.14BS017) the Natural Science Foundation of Guizhou Province(No.QKHPTRC20185778-09)。 

主　　题：high-energy-density materials specific impulse isodesmic reactions 

摘      要：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,B1 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.