CH_3Cl…XC≡CM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)中的弱化学键

Weak Interactions in CH_3Cl…XCCM(X=Cl,Br;M=Be,Mg,Ca,Cu,Ag)

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=C1,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 re- suits show that the interactions between CHaCl and XC^CM belong to electrostatic interactions and the interaction energies are correlated to the maxima of the electrostatic potential（Vs ） of XC≡-CM. The lar ger of Vs the stronger of the interaction energy. M has a large effect on Vs of XCCM,when M is the main （deputy） family, the Vs reduced with the increasing atomic number of M. For the same M, the Vs 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 CHaCl…XC≡CM except CH3C…XC≡CBe.