Ab Initio Study of the SN2 and E2 Mechanisms in the Reaction between the Cyanide Ion and Ethyl Chloride in Dimethyl Sulfoxide Solution
Author:
Affiliation:
1. Departamento de Química, Universidade Federal de Santa Catarina, CEP 88040-900, Florianópolis, SC, Brazil
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ol0504547
Reference24 articles.
1. Modeling Protic to Dipolar Aprotic Solvent Rate Acceleration and Leaving Group Effects in SN2 Reactions: A Theoretical Study of the Reaction of Acetate Ion with Ethyl Halides in Aqueous and Dimethyl Sulfoxide Solutions
2. Solvent Effects and Mechanism for a Nucleophilic Aromatic Substitution from QM/MM Simulations
3. Experimental and Theoretical Multiple Kinetic Isotope Effects for an SN2 Reaction. An Attempt to Determine Transition-State Structure and the Ability of Theoretical Methods to Predict Experimental Kinetic Isotope Effects
4. Comparison of Reaction Energetics and Leaving Group Interactions during the Enzyme-Catalyzed and Uncatalyzed Displacement of Chloride from Haloalkanes
5. Solvation Effects on Alternative Nucleophilic Substitution Reaction Paths for Chloride/Allyl Chloride and γ-Methylated Congeners
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