三元团簇X3(X=S,Se,Te)的结构与芳香性(英文)  

Structure and aromaticityof three-membered X_3(X=S,Se,Te) clusters

作　　者：肖鹏程[1] 刘勇[1] 池贤兴[2] 

机构地区：[1]湖北第二师范学院物理与机械工程学院信息科学与技术研究院,武汉430205 [2]温州大学物理与电子信息学院,浙江温州325027

出　　处：《华中师范大学学报（自然科学版）》2015年第1期87-91,共5页Journal of Central China Normal University：Natural Sciences

基　　金：The Educational Commission of Hubei Province of China under Grant(B2014003)

摘　　要：使用B3LYP,MP2和CCSD(T)3种方法研究了三元团簇X3(X=S,Se,Te)的几何结构,振动频率,原子化能和总能量.计算的核独立化学位移(NICS)指出在三元结构上存在强的电子环流.详细的分子轨道分析指出有一个高度离域化的σ和一个π分子轨道,它们在多重芳香性中有重要的作用.The optimized geometries,vibration frequencies,atomization energies and total electronic energies of the three-membered X3（X=S,Se,Te）clusters are investigated at the B3 LYP,MP2and CCSD（T）levels of theory.To our knowledge,the theoretical study on these clusters is first reported here.Nucleus-independent chemical shifts（NICS）for these clusters indicate that a strong ring current exists in these three-membered structures（D3h）.The detailed molecular orbital analysis for these isomers further reveals that one highly delocalizedσ-type MOs and oneπ-type Mos which follow the 4n＋2electron counting rule respectively and play an important role in rendering these species two-fold aromaticity.

关 键 词：从头算研究 芳香性 核独立化学位移 

分 类 号：O562.1[理学—原子与分子物理]