期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
CH3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)中的弱化学键
- 河北师范大学 化学与材料科学学院, 河北 石家庄 050024
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DOI：10.13763/j.cnki.jhebnu.nse.2015.03.011
Weak Interactions in CH3Cl…XCCM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)
摘要/Abstract
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.
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.
关键词
参考文献 21
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