Molecular Dynamics Simulation Study of CIF in Water： Halogen Bonding Interaction in Liquid

作     者：Yu-feng Ye Cen-feng Fu Shan-xi Tian 叶宇峰;付岑峰;田善喜

作者机构：Hefei National Laboratory for Physical Sciences at the Microscale Department of Chemical Physics University of Science and Technology of China Hefei 230025 China 

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

年 卷 期：2017年第30卷第1期

页      面：25-28,I0001页

核心收录：

学科分类：07[理学] 

基　　金：This work is supported by the National Natural Science Foundation of China (No.20673105) 

主　　题：Halogen bonding interaction Molecular dynamics simulation C1F molecule Hydrogen bonding interaction Aqueous solution 

摘      要：Does the halogen bonding interaction co-exist in liquid when it competes with the hydrogen bonding interaction？ The classical molecular dynamics simulations for the solvation properties of CLF molecule in water are performed with the Lennard-Jones plus Coulomb electrostatic potential parameters that are optimized with ab initio interaction energy calculations for the pre-reactive H2O-CLF complex. We find that the halogen bonding interactions occur between O and CL atoms and have the comparable strength and population with respect to the hydrogen bonding interactions of C1...H.