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通过MP2/aug-cc-pVDZ理论方法计算研究了C6H5X.Y-(X,Y=F,Cl,Br,I)体系中的氢键和卤键.计算表明所有的卤代苯都能与卤素离子形成氢键相互作用,氢键强度顺序为:C6H5FCl->Br->I-.C6H5Cl,C6H5Br,C6H5I能与卤素离子形成卤键相互作用,卤键强度顺序为:C6H5ClCl->Br->I-.分析结果可以发现体系中的卤键强度差异要大于氢键,说明在此体系中卤键具有比氢键更大的选择性.
The hydrogen bond and halogen bond in C6H5X.Y- (X, Y = F, Cl, Br, I) system were calculated by the MP2 / aug-cc-pVDZ theoretical method.The calculations show that all the halobenzenes can react with halogen Ions form a hydrogen bond interaction, the order of hydrogen bonding strength is: C6H5F Cl-> Br-> I- .C6H5Cl, C6H5Br, C6H5I can form halogen bond interaction with halogen ions, The intensity order is: C6H5Cl Cl-> Br-> I-. The analysis results show that the difference of halogen bond strength in the system is greater than that of hydrogen bond, Great selectivity.