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 

出　　处：《Science China Chemistry》2009年第12期2237-2242,共6页中国科学（化学英文版）

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

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.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.

关 键 词：DFT calculation GEOMETRIC structure nucleus-independent chemical SHIFT molecular ORBITAL 

分 类 号：O627.31[理学—有机化学]