柱形分子N_(66)的稳定因素  

The stabilizing factors for the Cylinder-shaped N_(66) molecule

作　　者：周宏伟[1] 高晓玲[2] 

机构地区：[1]成都师范学院分子设计研究所,成都611130 [2]成都师范学院计算机科学系,成都611130

出　　处：《成都师范学院学报》2013年第3期102-109,共8页Journal of Chengdu Normal University

摘　　要：最近的理论研究表明,氮笼分子内含有多个五元环和三元环、具有柱形结构和较多数量的层是分子稳定的因素。文章对纯氮氮笼N66(具有D3h对称性)的分子结构和能量在B3LYP/cc-pVDZ计算水平下进行探究。为了更全面地理解N66分子的结构,我们进行了NBO和AIM分析,结果表明,分子内的色散力是较大氮笼分子N66稳定性的一个重决定性因素。Recent theoretical studies suggested that the stabilizing factors for large nitrogen cages tend to favor more five - membered rings, more three - membered rings and cylinder - shaped structure with large numbers of layers. The structure and energies cylinder- shaped of N~ （with D3h symmetry） are examined at the B3LYP/cc- pVDZ level in de- tail. To fully understand the bonding in this cage molecule, NBO and AIM analyses are performed. The results show that the dispersion interactions are the dominant stability factor for the large cylinder - shaped N66.

关 键 词：柱形 稳定性因素 色散力 N66氮笼 

分 类 号：O54[理学—物理]