硝基吡唑类衍生物的结构和爆轰性能的理论研究

采用B3LYP/6-311G**方法对24种硝基吡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24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6.42～9.00 km.s-1之间。结果表明:吡唑环上有一定的芳香性,所设计的系列硝基吡唑化合物能量较高,是有潜力的含能材料候选物。

Theoretical Study on Structures and Detonation Performances for Nitro Derivatives of Pyrazole by Density Functional Theory

Twenty-four nitropyzarole compounds and its derivatives have been investigated by density functional theory. Their optimized geometries and electronic structures were calculated at the B3LYP/6-311G(d, p) level. 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. isodesmic reactions were designed for calculating standard enthalpies of formation for the derivatives of nitropyzarole. The average molar volume and theoretical density were estimated using the Monte-Carlo method based on 0.001 e • bohr-3 densigy space. Furthermore, the detonation velocity and pressure of the derivatives were estimated by the Kamlet-Jacbos equation. The results show that the ring of pyrazole has some aromaticity and the detonation velocities of these compounds are between 6.42 and 9.00 km•s-1. Detonation performance shows that these compounds are very good candidates for energetic materials.