The Effect of Hydration on the Cation-π Interaction Between Benzene and Various Cations

被引：0
|
作者：
VIKASH DHINDHWAL
N SATHYAMURTHY
机构：
[1] Indian Institute of Science Education and Research Mohali,Department of Chemistry
[2] Indian Institute of Technology Kanpur,Department of Chemistry
来源：
Journal of Chemical Sciences | 2016年 / 128卷
关键词：
Cation-; interaction; -thickness; non-covalent interaction; hydration; alkali and alkaline earth metal cations; benzene.;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The effect of hydration on cation-π interaction in Mq+BmWn (B= benzene; W= water; Mq+= Na+, K+, Mg2+, Ca2+, Al3+, 0 ≤ n,m ≤ 4,1 ≤ m + n ≤ 4) complexes has been investigated using ab initio quantum chemical methods. Interaction energy values computed at the MP2 level of theory using the 6-31G(d,p) basis set reveal a qualitative trend in the relative affinity of different cations for benzene and water in these complexes. The π–cloud thickness values for benzene have also been estimated for these systems.
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页码：1597 / 1606
页数：9
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