吡嗪类硝基衍生物结构与爆轰性能的DFT研究  

Structures and detonation performance for nitro derivatives of pyrazine by density functional theory

作　　者：陈铁旦[1] 王卷刚[1] 

机构地区：[1]淮北师范大学化学与材料科学学院,安徽淮北235000

出　　处：《计算机与应用化学》2011年第5期569-574,共6页Computers and Applied Chemistry

摘　　要：采用B3LYP/6-311++G**方法对26种硝基吡嗪类衍生物体系进行了全优化,几何优化结果表明所有优化后的化合物结构均无虚频,为势能面上的稳定结构;采用Monte-Carlo方法理论估算了26种化合物的密度,随着硝基数目的增加,密度增加;并设计等键等电子反应计算了其生成焓及其热力学性质,硝基数目逐渐增加时,C_p、S_m、H_m值都逐渐增大;运用Kamlet-Jacobs预测了爆速、爆压,其爆速在(6.52～9.72)km·s^(-1)之间。结果表明:吡嗪环上有一定的芳香性,所设计的系列硝基吡嗪类化合物能量较高,是有潜力的含能材料候选物。Twenty-six nitropyrazine compounds and its derivatives have been calculated by density functional theory.Their optimized geometries and electronic structures were computed at the B3LYP/6-311＋＋G（d,p） level.Optimized geometries of these compounds show that they have no inmaginary 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 standard enthalpies of formation for the derivatives of nitrotriazole,isodesmic reactions were designed.The average molar volume and theoretical density were estimated using the Monte-Carlo method based on 0.001e·bohr^（-3） density space.Furthermore,the detonation velocity and pressure of the derivatives were estimated by the Kamlet-Jacbos equation.The results show that the ring of triazole has some aromaticity and the detonation velocities of these compounds are between 6.52 and 9.72 km·s^（-1）.Detonation performance shows that these compounds are very good candidates for energetic materials.

关 键 词：硝基吡嗪 硝基衍生物 密度泛函理论 热力学性质 爆轰性能 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]