在线阅读 --自然科学版 2015年3期《CH3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)中的弱化学键》
CH3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)中的弱化学键--[在线阅读]
石博, 李晓艳, 张雪英, 秦玫
河北师范大学 化学与材料科学学院, 河北 石家庄 050024
起止页码: 246--251页
DOI: 10.13763/j.cnki.jhebnu.nse.2015.03.011
摘要
运用密度泛函B3LYP方法,在cc pVDZ和cc pVDZ PP基组水平上,研究了CH3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)的弱键作用.计算结果表明:CH3Cl与XCCM间以静电作用结合,相互作用能与XCCM中的静电势的极大值VS,max相关,VS,max值越大,作用能也越大;M对VS,max值有较大的影响,M同主(副)族时,随着M原子序数的增加VS,max减小,当M相同时ClC≡CM的VS,max小于BrC≡CM中的VS,max.电子密度拓扑分析显示:除CH3Cl…XC≡CBe外,CH3Cl…XC≡CM中既有卤键作用,也有氢键作用.

Weak Interactions in CH3Cl…XCCM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)
SHI Bo, LI Xiaoyan, ZHANG Xueying, QIN Mei
College of Chemistry and Material Sciences, Hebei Normal University, Hebei Shijiazhuang 050024, China
Abstract:
The weak interactions in CH3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag) systems are studied by using B3LYP density functional method at cc pVDZ and cc pVDZ PP level.The calculated results show that the interactions between CH3Cl and XC≡CM belong to electrostatic interactions and the interaction energies are correlated to the maxima of the electrostatic potential(VS,max) of XC≡CM.The larger of VS,max,the stronger of the interaction energy.M has a large effect on VS,max of XCCM,when M is the main (deputy) family,the VS,max reduced with the increasing atomic number of M.For the same M,the VS,max of ClC≡CM is less than that of BrC≡CM.Topological analysis of electron density shows that both the halogen and the hydrogen bonding interactions exist in CH3Cl…XC≡CM except CH3Cl…XC≡CBe.

收稿日期: 2014-7-3
基金项目: 国家自然科学基金(21372062,21373075);河北省自然科学基金(B2014205109);河北省教育厅科学研究基金(ZD20131053,ZD20131037)

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