Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH– in Water

Published:2011-10-11 Issue:43 Volume:115 Page:12047-12052
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Yin Hongyun,Wang Dunyou¹,Valiev Marat²

Affiliation:

1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, People's Republic of China

2. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, MS-IN: K8-91, P.O. Box 999, Richland, Washington 99352, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp2076808

Reference43 articles.

1. Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH - with polychlorinated hydrocarbons CH (4-n) Cl n (n=2?4)

2. ES&T Critical Reviews: Transformations of halogenated aliphatic compounds

3. Schwarzenbach, R. P.; Gashwend, P. M.inAquatic Chemical Kinetics;Stumm, W., Ed.Wiley-Intersicence;New York, 1990; pp199–233.

4. Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane

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