π-Type and σ-type cation-π complexes of atomic cations

被引：6
作者：
Chen, R [1 ]
Cheng, YH [1 ]
Liu, L [1 ]
Li, XS [1 ]
Guo, QX [1 ]
机构：
[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China
来源：
RESEARCH ON CHEMICAL INTERMEDIATES | 2002年 / 28卷 / 01期
关键词：
cation-pi interaction; sigma complex; pi complex; ab initio;
D O I：
10.1163/156856702760129492
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
MP2/6-31+G* calculations were performed on the cation-pi complexes of ethylene, cyclobutadiene and benzene with a number of atomic cations. It was found that except B+ all the atomic cations form;pi-type cation-pi complexes with ethylene. On the other hand, with cyclobutadiene Li+, N+, Na+, P+ and K+ form pi-type complexes, whereas H+, F+, and Cl+ form covalent sigma-type complexes. With benzene Li+, B+, Na+, Al+, and K+ form pi-type complexes whereas H+, F+, and Cl+ form sigma-type complexes. It was concluded that the driving force to form the sigma-type complex is chemical bonding, and that for metal cations to form pi-type complexes is non-covalent interaction.
引用
收藏
页码：41 / 48
页数：8
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