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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...
Gardado en:
| Publicado en: | J Phys Chem A |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2019
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| Assuntos: | |
| Acceso en liña: | 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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