Dynamical Effects of S<sub>N</sub>2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F<sup>–</sup>(H<sub>2</sub>O) + CH<sub>3</sub>I Reaction on a 21-Dimensional Potential Energy Surface-Reference-Cited by-同舟云学术

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Dynamical Effects of S_N2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F^–(H₂O) + CH₃I Reaction on a 21-Dimensional Potential Energy Surface

Published:2022-06-08 Issue:23 Volume:13 Page:5253-5259
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Lu Xiaoxiao¹,Li Lulu¹,Zhang Xiaoren¹,Fu Bina¹^ORCID,Xu Xin²^ORCID,Zhang Dong H.¹^ORCID

Affiliation:

1. State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

2. Department of Chemistry, Fudan University, Shanghai 200433, China

Funder

Liaoning Revitalization Talents Program

China Postdoctoral Science Foundation

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c01323

Reference46 articles.

1. Rethinking the SN2 reaction

2. Steric Effects and Solvent Effects in Ionic Reactions

3. Imaging Nucleophilic Substitution Dynamics

4. Simulations of Gas-Phase Chemical Reactions: Applications to S N 2 Nucleophilic Substitution

5. A S N 2 Reaction That Avoids Its Deep Potential Energy Minimum

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