含能材料分子N_8H_8结构与性质的理论研究  

Theoretical Study on the Structures and Properties of Engertic Materials of N_8H_8

作　　者：孙丽[1] 

机构地区：[1]重庆工商大学重庆市发展信息管理工程技术研究中心,重庆400067

出　　处：《广州化工》2012年第6期10-13,共4页GuangZhou Chemical Industry

基　　金：重庆市教委自然科学基金资助项目(No:09JY029-038-2)

摘　　要：采用密度泛函理论的b3lyp方法在6-311++G**基组上对30种N8H8链状异构体进行了理论计算,并应用分子中的原子理论(Atoms In Molecules,AIM)和自然键轨道理论(Nature Bond Orbital,NBO)分析了这些化合物相对稳定性和成键特征,G3MP2方法计算了各异构体的能量及生成热。结果表明:N8H8链状异构体中,含有N=N双键特征的异构体稳定性较好,影响氮氮键键长变化的主要因素是N原子孤对电子到相邻的氮氮键的超共轭作用;所有异构体中α3的生成热最大,β15的密度最大。Thirty possible steady isomers of chain-N8H8 optimized by a density function of B3LYP method at 6-311＋ ＋G＊＊ level NBO（nature bond orbital） and AIM（atoms in molecules） were used to discuss bond nature and relative stabilities of these conformers.Energies and heats of formation were calculated by a G3MP2 method.The result indicated that the isomers of the chain N8H8 involving N=N were found to be more stable.The hyperconjugation effect from lone pairs of the nitrogen atoms to germinal N-N bonds was the major factor which caused the change of the N-N bond length.In addition,α3 had the largest heat of formation and density of β15 was the largest.

关 键 词：氮氢化合物 密度泛函理论 生成热 密度 

分 类 号：O641.121[理学—物理化学]