QM/MM Calculations for the Cl– + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory
Author:
Affiliation:
1. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b04121
Reference35 articles.
1. SN2 reaction profiles in the gas phase and aqueous solution
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4. Molecular dynamics of a modelSN2 reaction in water
5. Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential
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