摘要
本文对53种N_nH_n(n=3～7)氮氢化合物进行了理论计算,应用自然键轨道理论(Nature Bond Orbital,NBO)和分子中的原子理论(Atoms In Molecules,AIM)分析了化合物的成键特征、相对稳定性.氮原子孤对电子与氮氮键以及氮氮键相互之间的超共轭作用是影响氮氮键长的重要因素.采用原子基团法,比较了化合物的原子基团能量和原子基团生成热.通过预测53种化合物的稳定性,找出了氮氢化合物的稳定性与结构之间的一些规律,为预测氮氢化合物的稳定性提供了新的方法和新的数据.
Geometric structures and energy properties of fifty-three isomers of NnHn（n=3～7） hydronitrogen compounds have been studied. Atoms in molecules （AIM） and nature bond orbital（NBO）theories are applied to analyze the bond nature and the relative stability. The hyperconjugation between lone-pair of nitrogen atoms and nitrogen-nitrogen bonds, or among nitrogen-nitrogen bonds play a significant role on the nitrogen-nitrogen bond length. The atomic group energy and formation heat of compounds were compared using the atomic group method. Some relationships between the stability and structure of hydronitrogen were obtained by predicting the stability of these compounds. The results provided a novel method and new data to predict the stability of hydronitrogen compounds.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2011年第5期881-888,共8页
Journal of Atomic and Molecular Physics
关键词
氮氢化合物
相对稳定性
几何构型
原子基团法
hydronitrogen compound, relative stability, geometric structure,atomic group method
