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Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid
Yu-feng Ye,Cen-feng Fu,Shan-xi Tian
Author NameAffiliationE-mail
Yu-feng Ye Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Cen-feng Fu Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Shan-xi Tian Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China sxtian@ustc.edu.cn 
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
FundProject:This work is supported by the National Natural Science Foundation of China (No.20673105).
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
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DOI:10.1063/1674-0068/30/cjcp1608157
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