Structures and aromaticity of the planar Al_2P_2^(n-) (n=1―4) clusters

作     者：XU WenGuo,ZHANG YuanChun & ZHAI Lei Institute of Chemical Physics,Beijing Institute of Technology,Beijing 100081,China 

作者机构：Institute of Chemical Physics Beijing Institute of Technology Beijing China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2009年第52卷第12期

页      面：2237-2242页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the 111 Project of China (Grant No. B07012) the National Natural Science Foundation of China (Grant No. 20773014) 

主　　题：DFT calculation geometric structure nucleus-independent chemical shift molecular orbital 

摘      要：Clusters Al2P2n-(n = 1―4) were theoretically investigated using density functional theory (DFT) methods at the B3LYP/6-311+G* and B3PW91/6-311+G* levels of theory. The calculated results showed that the planar structure (D2h symmetry) of Al2P2n-(n = 1―4) species was the global minimum. And the negative nucleus-independent chemical shift (NICS) value of Al2P2n-(n = 1―4) species indicated the existence of a ring current in the planar structure (D2h symmetry). A detailed molecular orbital (MO) analysis revealed that the planar structures (D2h symmetry) had π aromaticity,which further exhibited the strongly aromatic character for Al2P2n-(n = 1―4) species.