吡唑类化合物结构与性能关系的理论研究  

Theoretical Study on Relationship Between Structures and Properties of Pyrazole Compounds

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

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621900 [2]中国工程物理研究院,四川绵阳621900 [3]西南科技大学材料科学与工程学院,四川绵阳621900

出　　处：《含能材料》2008年第5期567-571,576,共6页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金-中物院NSAF联合重点基金(No.10576030);中俄国际合作项目(No.10610194);中物院“双百人才”项目(2008Rc01)

摘　　要：构建了几种吡唑化合物的分子结构,运用密度泛函理论在B3LYP/6-311G(d,p)水平上对设计的吡唑氮杂环化合物性能进行了理论计算。在最稳定几何构型基础上,基于自然键轨道理论,分析了稳定结构的成键情况和吡唑环上的共轭性;用静电势图分析了吡唑化合物的反应性;理论估算了9种化合物的标准气态生成热和Bader密度;最后采用VLW方程计算了这些化合物的爆速、爆压。结果表明:吡唑环上有一定的芳香性特征;理论计算得到部分化合物的总能量和密度与NH2原子个数都有较好的线性关系;大多数化合物的爆速在8.0 km.s-1以上。Structures of pyrazole compounds were constructed and their energetic properties were studied theoretically. For 9 pyrazole compounds,their geometry and electronic structures were analyzed by means of natural bond orbital （NBO） theory; their reactivity was analyzed by electrostatic potential distributions,heats of formation and Bader density were also calculated. After that, detonation velocities and Chapman-Jouguet pressures of these compounds were given by means of VLW equation. Results show that there is some aromaticity in the ring of pyrazole compounds,also there is some linear relationship between total energy,density and the number of amine groups respectively. Calculated detonation velocities of these compounds are more than 8.0 km·s^-1,which indicate that these compounds are very good potential energetic materials.

关 键 词：物理化学 含能材料 理论研究 吡唑基[4 3-c]吡唑环体系衍生物 结构和性质 爆轰性能 

分 类 号：TQ560[化学工程—炸药化工]