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

作     者：蒋华良 朱维良 谭小健 顾健德 陈建忠 林茂伟 陈凯先 嵇汝运 

作者机构：1. State Key Laboratory of Drug Research Shanghai Institute of Materia Medica 200031 Shanghai China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：1998年第41卷第5期

页      面：535-542页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Projectsupportedbythe"86 3"HighTechnologyProgramofChina (GrantNo .86 3 10 3 0 4 01)andtheNationalNaturalScienceFoundationofChina (GrantNo .2 94 0 30 2 7) 

主　　题：cation π interaction hydrogen bond ammonium cation\|benzene complex quantum chemistry densi\| ty\|functional theory (DFT). 

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 (NH\++\-4\|C\-6H\-6). 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 NH\++\-4 was bound to benzene through hydrogen bonding interaction.