Cation-π interactions of curved polycyclic systems:: M+ (M = Li and Na) ion complexation with buckybowls

被引：75

作者：

Priyakumar, UD ^{[1
]}

Sastry, GN ^{[1
]}

机构：

[1] Indian Inst Chem Technol, Mol Modelling Grp, Hyderabad 500007, Andhra Pradesh, India

来源：

TETRAHEDRON LETTERS | 2003年 / 44卷 / 32期

关键词：

cation-pi interactions; buckybowls; corannulene; sumanene; theoretical studies;

D O I：

10.1016/S0040-4039(03)01512-0

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

B3LYP/6-311+G** calculations on alkali metal ion (Li+ and Na+) complexation with corannulene and sumanene indicate stronger binding compared to [5]-radialene or benzene. The dependence of binding to the convex and concave site is marginal, albeit the preference was consistent for convex binding in the range of 1-4 kcal/mol. The bowl-to-bowl inversion barriers are only marginally affected, below 2 kcal/mol, by metal ion complexation. (C) 2003 Published by Elsevier Ltd.

引用

页码：6043 / 6046

页数：4

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