中文摘要：

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．

英文摘要：

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.