CAJ | 학술논문

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：C6H，F〈C6H5C1〈C6H5Br〈C6H5I；F-〉Cl-〉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：C6H5Cl〈C6H5Br〈C6H5I；F-〉Cl-〉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．
통과MP2／aug—cc—pVDZ이론방법계산연구료C6H5X·Y-（x，Y=F，Cl，Br，I）체계중적경건화서건．계산표명소유적서대분도능여서소리자형성경건상호작용，경건강도순서위：C6H，F〈C6H5C1〈C6H5Br〈C6H5I；F-〉Cl-〉Br-〉I-．C6H5Cl，C6H5Br，C6H5I능여서소리자형성서건상호작용，서건강도순서위：C6H5Cl〈C6H5Br〈C6H5I；F-〉Cl-〉Br-〉I-．분석결과가이발현체계중적서건강도차이요대우경건，설명재차체계중서건구유비경건경대적선택성．
The hydrogen -bond and halogen -bond in C6H5 X . Y- （X, Y = F, Cl, Br, I） have been studied at the MP2/aug - cc - pVDZ level. The computational results indicate that all the C6H5X can interact with Y - by hydrogen- bond. The hydrogen- bond.strength changes in this order,C6H5F 〈 C6H5Cl 〈 C6H5Br 〈 C6H5I; F- 〉 Cl- 〉 Br- 〉 I-. C6H5Cl,C6H5Br,C6H5I can interact with Y- by halogen-bond. The halogen -bond strength changes in this order, C6H5Cl 〈 C6H5Br 〈 C6H5I; F- 〉 Cl- 〉 Br- 〉 I-. The halogen- bond in this system is more selective than hydrogen- bond.