乙酰胆碱与芳香体系间阳离子-π的理论研究  

Study on the Cation-π Interaction between Acetylcholine and Acromatic Rings

作　　者：汪朝旭[1] 刘和秀[1] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201

出　　处：《广州化工》2009年第6期71-74,共4页GuangZhou Chemical Industry

基　　金：湖南科技大学人才引进基金(E50814)资助项目

摘　　要：采用密度泛函PBE方法,在6-31++G(d,p)基组水平上优化了乙酰胆碱与芳香π体系(甲苯、对甲基苯酚和甲基吲哚)相互作用的构型和相互作用能。进一步采用扩展过渡态ETS方法对相互作用能进行分解,探讨标题体系中阳离子-π相互作用的物理本质,结果显示,总相互作用与其分量具有很好的相关性,占主导作用是静电作用项,但是非静电作用项也不可忽视。此外,阳离子-π相互作用与电荷转移具有很强的相关性,表明这种相互作用是电荷转移型。Several complexes of acetylcholine （ACh） with different aromatic rings, viz. toluene （ Tl ）, p - cresol （ Pc ） and methylindole（Mi） were initially optimized at the PBE/6 -31 ＋＋ G（d,p） level of theory, and their interaction energies were calculated at the same theory level. The nature and strength of the cation - π interaction were examined by carrying out interaction energy decomposition by using extend transition state （ETS） theory in these ACh -aromatic systems It was showed that there was a good correlation between total interaction energy and individual terms. It was interesting to note that the electrostatic force dominated in the interaction energy; non -electrostatic contribution was significant and thus could not be negligible in the π complexes of the organic cation. In addition, there was also an excellent correlation between cation - π interaction energy or individual components and charge transfer, indicating this type interaction attribu- ted to charge -transfer type.

关 键 词：密度泛函方法 扩展过渡态 阳离子-Π相互作用 能量分解 电荷转移 

分 类 号：O614.113[理学—无机化学] Q422[理学—化学]