| 水中ClF的分子动力学模拟:液体中的卤键作用 |
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| 引用本文： | 叶宇峰,付岑峰,田善喜.水中ClF的分子动力学模拟:液体中的卤键作用[J].化学物理学报,2017,30(1):25-28. |
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| 作者姓名： | 叶宇峰 付岑峰 田善喜 |
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| 作者单位： | 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,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,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 |
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| 基金项目： | This work is supported by the National Natural Science Foundation of China (No.20673105). |
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| 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 Cl…H.
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| 关 键 词： | 卤键相互作用 分子动力学模拟 ClF分子 氢键相互作用 水溶液 |
| 收稿时间： | 2016/8/11 0:00:00 |
| 修稿时间： | 2016/11/17 0:00:00 |
Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid |
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| Yu-feng Ye,Cen-feng Fu and 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. |
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| Authors: | Yu-feng Ye Cen-feng Fu and Shan-xi Tian |
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| Institution: | Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China and Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | |
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| Keywords: | Halogen bonding interaction Molecular dynamics simulation ClF molecule Hydrogen bonding interaction Aqueous solution |
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