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  5. Microsolvated F-(H2O)+CH3I SN2 Reaction Dynamics.An Insight into the Suppressed Formation of Solvate

Microsolvated F-(H2O)+CH3I SN2 Reaction Dynamics.An Insight into the Suppressed Formation of Solvate

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：hachu
【摘 要】
：
　　Microsolvation offers a bottom-up approach to investigate details of how solute-solvent interactions affect chemical reaction dynamics.Dynamics of the micro
【作 者】
：
Jiaxu Zhang Li Yang William L Hase 
【机 构】
：
HarbinInstituteofTechnology,Harbin,150001
【出 处】
：
2016年理论与高性能计算化学国际会议(International Conference on Theoretical
【发表日期】
：
2016年1期
【关键词】
：
Microsolvation solvent effects direct dynamics simulation 
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　　Microsolvation offers a bottom-up approach to investigate details of how solute-solvent interactions affect chemical reaction dynamics.Dynamics of the microsolvated SN2 reaction F-(H2O)+CH3I are uncovered in detail by using direct chemical dynamics simulations.Direct rebound and stripping and indirect atomic-level mechanisms are observed.
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