Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the Cl– + CH3I Reaction
Author:
Affiliation:
1. Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary
Funder
Magyar Tudom?nyos Akad?mia
Orsz?gos Tudom?nyos Kutat?si Alapprogramok
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b05503
Reference52 articles.
1. Gas-Phase Identity SN2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study
2. Gas-Phase Non-Identity SN2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study
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
4. Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)
5. Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
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2. Benchmark ab initio characterization of the multi-channel Cl + CH3X [X = F, Cl, Br, I] reactive potential energy surfaces;Physical Chemistry Chemical Physics;2024
3. Effects of Methyl Substitution and Leaving Group on E2/SN2 Competition for Reactions of F− with RY (R = CH3, C2H5, iC3H7, tC4H9; Y = Cl, I);Molecules;2023-08-27
4. Dynamics of the Cl− + CH3I reaction on a high-level ab initio analytical potential energy surface;The Journal of Chemical Physics;2023-05-17
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