吡唑类化合物结构与性能关系的理论研究

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。

Theoretical Study on Relationship Between Structures and Properties of Pyrazole Compounds

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.