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水中ClF的分子动力学模拟:液体中的卤键作用
叶宇峰,付岑峰,田善喜
作者单位E-mail
叶宇峰 中国科学技术大学化学物理系, 合肥微尺度物质科学国家实验室(筹), 合肥 230026  
付岑峰 中国科学技术大学化学物理系, 合肥微尺度物质科学国家实验室(筹), 合肥 230026  
田善喜 中国科学技术大学化学物理系, 合肥微尺度物质科学国家实验室(筹), 合肥 230026 sxtian@ustc.edu.cn 
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DOI:10.1063/1674-0068/30/cjcp1608157
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基金项目:This work is supported by the National Natural Science Foundation of China (No.20673105).
Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid
Yu-feng Ye,Cen-feng Fu,Shan-xi Tian
Abstract:
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 Cl…H.
Key words:  Halogen bonding interaction  Molecular dynamics simulation  ClF molecule  Hydrogen bonding interaction  Aqueous solution