Twenty-one nitrotriazole compounds and its derivatives were calculated by density functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies,and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodynamics. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed.The average molar volume and theoretical density were estimated using the Monte-Carlo method based on 0. 001 e·bohr-3 density space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The results show that the ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.%采用B3LYP/6-31+G**方法对21种硝基三唑类衍生物体系进行了全优化,几何优化结果表明所有化合物均无虚频,为势能面上的稳定结构;采用Monte-Carlo方法理论估算了21种化合物的密度,并设计等键等电子反应计算了其生成焓;运用Kamlet-Jacobs预测了爆速、爆压,其爆速在7.08～9.53 km/s之间,另外也利用B3P86/6-31+G**方法计算了21种标题化合物中C-NO<,2>和N-NO<,2>的均裂解离焓,表明1,2,4-三唑热引发键始于N-N键,而不是N=C和N=N双键的均裂,这一结果与实验相符.同时,三唑环上有一定的芳香性,所设计的系列硝基三唑化合物能量较高,含有C-No<,2>键的分子更稳定,1,5-二硝基-1,2,3-三唑、1,4,5-三硝基-1,2,3-三唑和1,3,5-三硝基-1,2,4-三唑从能量、感度等爆轰性能上可以作为含能材料的候选物.
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