Hybrid Quantum Mechanical and Molecular Mechanics Study of the SN2 Reaction of CCl4 + OH– in Aqueous Solution: The Potential of Mean Force, Reaction Energetics, and Rate Constants
Author:
Affiliation:
1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, 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/jp3005986
Reference43 articles.
1. Gas phase nucleophilic substitution
2. A S N 2 Reaction That Avoids Its Deep Potential Energy Minimum
3. Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods
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