文献类型：期刊文献

英文题名：Effect of cation-π interaction on NMR: A theoretical investigation on complexes of Li+, Na+, Be2+, and Mg2+ with aromatics

作者：Cheng, Jiagao[1,3]; Zhu, Weiliang[2]; Tang, Yun[1]; Xu, Yufang[1]; Li, Zhong[1]; Chen, Kaixian[2]; Jiang, Hualiang[1,2]

机构：[1] School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China; [2] Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China; [3] School of Science, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China

年份：2006

卷号：422

期号：4-6

起止页码：455

外文期刊名：Chemical Physics Letters

收录：EI(收录号：2006189859877)

语种：英文

外文关键词：Aromatic compounds - Benzene - Carbon - Lithium - Magnesium printing plates - Nuclear magnetic resonance

摘要：Density functional theory calculations were performed on 16 cation-π complexes formed by cations of Li+, Na+, Be2+, and Mg2+ and π systems of benzene, 1,3,5-trifluorobenzene (TFBZ), 1,3,5-trimethylbenzene and 1,3,5-trimethoxybenzene (TMOBZ). The calculations using the GIAO-based method revealed that cation-π interaction has remarkable effect on NMR chemical shifts. It was also found that, for all substituted aromatics, the cation-π interaction between the cations and the aromatic carbon atoms without substituent attached is stronger than that with substituent, and that TMOBZ with electron-giving substituent is the best cation-π acceptor, while TFBZ with electron-withdrawing substituent is the worst. ? 2006 Elsevier B.V. All rights reserved.