Yu-feng Ye, Cen-feng Fu, Shan-xi Tian. Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 25-28. doi: 10.1063/1674-0068/30/cjcp1608157
Citation: Yu-feng Ye, Cen-feng Fu, Shan-xi Tian. Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 25-28. doi: 10.1063/1674-0068/30/cjcp1608157

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

doi: 10.1063/1674-0068/30/cjcp1608157
  • Received Date: 2016-08-11
  • Rev Recd Date: 2016-11-17
  • 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.
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Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid

doi: 10.1063/1674-0068/30/cjcp1608157

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.

Yu-feng Ye, Cen-feng Fu, Shan-xi Tian. Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 25-28. doi: 10.1063/1674-0068/30/cjcp1608157
Citation: Yu-feng Ye, Cen-feng Fu, Shan-xi Tian. Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 25-28. doi: 10.1063/1674-0068/30/cjcp1608157
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