C_6H_5X·Y-(X,Y=F,Cl,Br,I)中氢键和卤键的理论研究  

Theoretical Study of Hydrogen-bond and Halogen-bond in C_6H_5X·Y-(X,Y=F,Cl,Br,I)

作　　者：陈益山[1] 姚立峰[1] 余仕问[1] 

机构地区：[1]曲靖师范学院化学化工学院,云南曲靖655011

出　　处：《曲靖师范学院学报》2012年第3期23-26,共4页Journal of Qujing Normal University

基　　金：国家自然科学基金"DAN碱基烷基化损伤及乳腺癌BRCA1基因甲基化的分子模拟研究"(20763007)

摘　　要：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:C6H5F<C6H5Cl<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.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.

关 键 词：氢键 卤键 理论研究 

分 类 号：O63[理学—高分子化学]