Structures and aromaticity of the planar Al2P2 n- (n=1-4) clusters

被引：2
|
作者：
Xu WenGuo [1 ]
Zhang YuanChun [1 ]
Zhai Lei [1 ]
机构：
[1] Beijing Inst Technol, Inst Chem Phys, Beijing 100081, Peoples R China
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY | 2009年 / 52卷 / 12期
基金：
中国国家自然科学基金;
关键词：
DFT calculation; geometric structure; nucleus-independent chemical shift; molecular orbital; ALMPN; ATOMS; METAL;
D O I：
10.1007/s11426-009-0117-9
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Clusters Al2P2 (n-) (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 (D (2h) symmetry) of Al2P2 (n-) (n = 1-4) species was the global minimum. And the negative nucleus-independent chemical shift (NICS) value of Al2P2 (n-) (n = 1-4) species indicated the existence of a ring current in the planar structure (D (2h) symmetry). A detailed molecular orbital (MO) analysis revealed that the planar structures (D (2h) symmetry) had pi aromaticity, which further exhibited the strongly aromatic character for Al2P2 (n-) (n = 1-4) species.
引用
收藏
页码：2237 / 2242
页数：6
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