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QM/MM Calculations for the Cl(−) + CH(3)Cl S(N)2 Reaction in Water Using CM5 Charges and Density Functional Theory

The prototypical S(N)2 reaction of chloride ion with methyl chloride has been reinvestigated in aqueous solution using QM/MM methodology featuring MO6-2X/6-31+G(d) calculations with the TIP4P water model, and partial charges computed with the CM5 method. Though the DFT method yields excellent gas-ph...

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Detalhes bibliográficos
Publicado no:J Phys Chem A
Main Authors: Tirado-Rives, Julian, Jorgensen, William L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6625882/
https://ncbi.nlm.nih.gov/pubmed/31246023
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.9b04121
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