Cation-π and anion-π interactions:: Changes in aromaticity upon complexation

被引：22
|
作者：
Rodriguez-Otero, Jesus [1 ]
Cabaleiro-Lago, Enrique M. [2 ]
Pena-Gallego, Angeles [1 ]
机构：
[1] Univ Santiago de Compostela, Fac Quim, Dept Quim Fis, Santiago De Compostela 15782, Galicia, Spain
[2] Univ Santiago de Compostela, Fac Ciencias, Dept Quim Fis, Lugo 27002, Galicia, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 452卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.12.046
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
NICS methodology has been applied to study the change in aromaticity in several aromatic rings on complexation with several ions. From the calculated values of NICS(1) and NICSzz(1) the only relevant conclusion is that a very small change in aromaticity takes place. Moreover, a large discrepancy between the results from the two aromatic descriptors is found. In order to improve these poor results, we propose to substitute NICS values for 'corrected' NICS values, which are obtained from a reference structure (without ring current) where the aromatic cycle is interrupted. This procedure leads to very consistent results. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：49 / 53
页数：5
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