A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution-Reference-Cited by-同舟云学术

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

Published:2019 Issue:45 Volume:21 Page:24876-24883
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cai Cheng¹²³⁴⁵,Tang Weiqiang¹²³^ORCID,Qiao Chongzhi¹²³,Jiang Peng¹²³,Lu Changjie¹²³,Zhao Shuangliang¹²³^ORCID,Liu Honglai⁴⁵²³

Affiliation:

1. State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology

2. Shanghai

3. China

4. School of Chemistry and Molecular Engineering

5. East China University of Science and Technology

Abstract

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of S_N2 reactions in aqueous solution.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03888D

Reference65 articles.

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2. Rethinking the SN2 reaction

3. Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)

4. Steric Retardation of SN2 Reactions in the Gas Phase and Solution

5. Origin of the SN2 Benzylic Effect

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