Solvent Effects on the Symmetric and Asymmetric SN2 Reactions in the Acetonitrile Solution: A Reaction Density Functional Theory Study

2020 ◽  
Vol 124 (15) ◽  
pp. 3114-3122 ◽  
Author(s):  
Weiqiang Tang ◽  
Jihao Zhao ◽  
Peng Jiang ◽  
Xiaofei Xu ◽  
Shuangliang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Acetonitrile Solution ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sn2 Reactions

A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution

2019 ◽  
Vol 21 (45) ◽  
pp. 24876-24883 ◽  
Author(s):  
Cheng Cai ◽  
Weiqiang Tang ◽  
Chongzhi Qiao ◽  
Peng Jiang ◽  
Changjie Lu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Free Energy ◽  
Solvent Effect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sn2 Reactions ◽  
Energy Profiles ◽  
Free Energy Profiles

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

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