硝基咪唑化合物结构与性质的理论研究  

Theoretical Studies on Structures and Properties of Nitroimidazole Compounds

作　　者：殷明[1,2] 舒远杰[1] 熊鹰[1] 罗世凯[1] 王苹[2] 龙新平[3] 朱祖良[3] 

机构地区：[1]中国工程物理研究院化工材料研究所,绵阳621900 [2]中国工程物理研究院研究生部,绵阳621900 [3]中国工程物理研究院,绵阳621900

出　　处：《化学学报》2008年第19期2117-2123,共7页Acta Chimica Sinica

基　　金：国家自然科学基金-中国物理研究院国家安全学术基金(NSAF)联合重点基金(No.10576030);中俄国际合作基金(No.10610194);中国工程物理研究院"双百人才"(No.2008Rc01)资助项目

摘　　要：采用密度泛函理论B3LYP方法在6-311G(d,p)水平上,对10种硝基咪唑化合物进行了理论计算:几何优化结果显示所有化合物均无虚频,为势能面上的稳定结构.基于自然键轨道理论和三维静电势图,分析了稳定结构的成键情况、咪唑环上的共轭性及硝基咪唑化合物的反应性.理论估算了10种化合物的标准气态生成热和密度,最后采用VLW方程计算了这些化合物的爆速、爆压,其爆速在8.7和9.5km/s之间.结果表明:咪唑环上有一定的芳香性,所设计的系列硝基咪唑化合物能量高,其中三硝基咪唑化合物是最有潜力的含能材料候选物.Ten nitroimidazole compounds have been investigated by density functional theory. Their optimized geometry structures, electronic structures, heats of formation and densities were calculated at the B3LYP/6-311G（d,p） level. Optimized geometries of these compounds show that they have not imaginary frequencies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity. Reactivity of the nitroimidazole compounds was analyzed by electrostatic potential distribution. VLW equation was used to calculate detonation velocity and Chapman-Jouguet pressure of the ten compounds. Detonation velocities of these compounds are between 8.7 and 9.5 km/s. Detonation performance shows that these compounds are very good candidates for energetic materials.

关 键 词：含能材料 理论研究 结构和性质 硝基咪唑 爆轰性能 

分 类 号：O626.23[理学—有机化学]