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采用密度泛函理论的B3LYP方法在6-311++G**基组水平上对N8H8氮氢环状化合物可能存在的构型进行了几何优化,得到74种稳定异构体,应用自然键轨道理论NBO和分子中的原子理论AIM分析了这些化合物成键特征和相对稳定性,G3MP2方法计算了各异构体的能量及生成热.研究结果表明:N原子孤对电子到相邻的氮氮键的超共轭作用是影响氮氮键长变化的主要因素;N8H8环状异构体的稳定性顺序为:六元环>七元环>八元环,五元环>三元环>四元环,六元环是这些N8H8环状异构体中最稳定的,最不稳定的是四元环,G19是所有环状异构体中能量最低的;M3能量最高,稳定性最差,A7密度最大.
The B3LYP method for density functional theory (DFT) was used to geometrically optimize the possible configuration of N8H8 nitrogen-and-cyclic compounds at the level of 6-311 ++ G **. 74 stable isomers were obtained. The natural bond orbital Theoretical NBO and molecular theory AIM in molecular analysis of bond formation characteristics and relative stability of these compounds, G3MP2 method to calculate the energy and heat of each isomer. The results show that: N atom lone pair of electrons to the adjacent nitrogen and nitrogen The hyperconjugation of the bond is the main factor affecting the long-term change of nitrogen and nitrogen bond. The stability order of the N8H8 ring isomers is: six-membered ring> seven-membered ring> eight-membered ring> five-membered ring> three-membered ring> four The six-membered ring is the most stable among the N8H8 cyclic isomers and the most unstable is a four-membered ring. G19 is the lowest energy among all the ring isomers; M3 has the highest energy and the worst stability, A7 has the highest density.