Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl- piperidine-noxyl Radical and Trihalomethanes CHX3 （X=CI, Br, I）

作     者：赵晓冉 庞雪 阎晓青 晋卫军 

作者机构：北京师范大学化学学院北京100875 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2013年第26卷第2期

页      面：172-180,I0003页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：This work is supported by the National Natural Science Foundation of China (No.20675009 and No.90922023) and the Research Fund for the Doctoral Program of Higher Education of China (No.273914) 

主　　题：Halogen bonding Hydrogen bonding Theoretical study Nitroxide radical Natural bond orbital 

摘      要：The halogen and hydrogen bonding complexes and trihalomethanes （CHX3, X=C1, Br, I） are between 2,2,6,6-tetramethylpiperidine-noxyl simulated by computational quantum chem- istry. The molecular electrostatic potentials, geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained. The results indicate that both halogen and hydrogen bonding interactions obey the order CI〈Br〈I, and hydrogen bonding is stronger than the corresponding halogen bond- ing. So, hydrogen bonding complexes should be dominant in trihalomethanes. However, it is possible that halogen bonding complex is competitive, even preponderant, in triiodomethane due to the similar interaction energy. This work might provide useful information on specific solvent effects as well as for understanding the mechanism of nitroxide radicals as a bioprobe to interact with the halogenated compounds in biological and biochemical fields.