Theoretical studies on cation-π interactions (I) -: Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex

被引：14

作者：

Jiang, HL ^{[1
]}

Zhu, WL ^{[1
]}

Tan, XJ ^{[1
]}

Gu, JD ^{[1
]}

Chen, JZ ^{[1
]}

Lin, MW ^{[1
]}

Chen, KX ^{[1
]}

Ji, RY ^{[1
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY | 1998年 / 41卷 / 05期

基金：

中国国家自然科学基金;

关键词：

cation-pi interaction; hydrogen bond; ammonium cation benzene complex; quantum chemistry; density-functional theory (DFT);

D O I：

10.1007/BF02882808

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density-functional theory (DFT) approach of B3LYP/6-31G* has been employed to calculate the six possible configurations of ammonium cation-benzene complex (NH4+-C6H6) The calculation result released that the asymmetrical configuration of this complex with two hydrogen atoms pointing to the benzene ring was the most stable structure. Structural characteristics, molecular interaction fashion and thermodynamic parameters indicated that NH4+ was bound to benzene through hydrogen bonding interaction.

引用

页码：535 / 542

页数：8

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