A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in water
Copyright © 2013 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 35(2014), 6 vom: 05. März, Seite 445-50 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2014
|
| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article SN2 reaction aqueous solution barrier height nucleophile potential mean force quantum mechanical/molecular mechanics reaction pathway |
| Résumé: | Copyright © 2013 Wiley Periodicals, Inc. The bimolecular nucleophilic substitution (SN 2) reaction of CH3 F + OH(-) in aqueous solution was investigated using a combined quantum mechanical and molecular mechanics approach. Reactant complex, transition state, and product complex along the reaction pathway were analyzed in water. The potentials of mean force were calculated using a multilayered representation with the DFT and CCSD(T) level of theory for the reactive region. The obtained free energy activation barrier for this reaction at the CCSD(T)/MM representation is 18.3 kcal/mol which agrees well with the experimental value at ∼21.6 kcal/mol. Both the solvation effect and solute polarization effect play key roles on raising the activation barrier height in aqueous solution, with the former raising the barrier height by 3.1 kcal/mol, the latter 1.5 kcal/mol |
|---|---|
| Description: | Date Completed 22.09.2014 Date Revised 05.02.2014 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23498 |