QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.

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Bibliographic Details
Title: QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.
Authors: Tirado-Rives J; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States., Jorgensen WL; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States.
Source: The journal of physical chemistry. A [J Phys Chem A] 2019 Jul 11; Vol. 123 (27), pp. 5713-5717. Date of Electronic Publication: 2019 Jun 27.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1520-5215
DOI:10.1021/acs.jpca.9b04121