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.
出处
《广州化工》
CAS
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)
关键词
氮氢化合物
密度泛函理论
生成热
密度
hydronitrogen compound
density functional theory（DFT）
heat of formation
density
