Density functional theory(DFT)method has been used to study a novel designed molecule:4,4"-bis(1,3,5-trinitro-1,3, 5-triazinan-2-yl)amino)-[3,3':4',3"-ter(1',2',5'-oxadiazole)]2'-oxide(DRDXBAFF). The optimized structure and the en-ergy gap between the HOMO and LUMO of the titled molecule have been studied based on B3LYP/6-311++G**level. The tem-perature-dependent relations forCθp,m ,Sθm ,Hθm ,Gθm of DRDXBAFF in the range of 200-800 K also have been studied and the equations between the thermodynamics functions and temperature have been reached. The isodesmic reaction method was employed to estimate the heat of formation(HOF). The detonation velocity and detonation pressure of the titled molecule are calculated by Kamlet-Jacobs equation. The results show that:the bond of R-NO2 and the N-O besides the oxygen ligand atom in the furoxan ring of the DRDX-BAFF are easier to break. The density,heat of formation and detonation performances of DRDXBAFF are particular better than 3,4-bis(aminofurazano)furoxan(BAFF)and near 1,3,5-trinitro-1,3,5-triaznane (RDX),and DRDXBAFF has less sensitivity than RDX. it is a good energetic material with high density,high detonation performances and low sensitivity and we can further study on it. It can be helpful for further study on it.%采用密度泛函(DFT)的理论方法研究一个新物质(4,4-二1,3,5-三硝基-1,3,5-三氮环-2-)氨基)-[3,3':4",3"-三(1',2',5'-二唑)]2-氧化物(DRDXBAFF),基于B3LYP/6-311++G**基组得到其优化结构并计算出最高被占轨道HOMO与最低空轨道LUMO的能隙差.同时研究该物质在200K-800K之间热力学函数Cθp,m,Sθm,Hθm,Gθm与温度的关系并且得到相应的热力学方程.通过等键反应的方法计算了该物质的生成热,并且通过Kamlet-Jacobs方程计算了该物质的爆速和爆压.结果表明:在氧化呋咱环上靠着配位氧的N-O键更容易断裂,且DRDXBAFF的密度、生成热和爆轰性能均优于BAFF,其性能和RDX相当,敏感度低于RDX,DRDXBAFF是一种拥有高性能低敏感度的新型的含能材料,这为我们对此物质的进一步研究提供了理论指导.
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