A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions
Author:
Affiliation:
1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group
2. Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science
3. Institute of Chemistry
4. University of Szeged
5. Szeged H-6720
Abstract
High-level ab initio computations reveal different substitution (SN2) and elimination (E2) pathways as well as various product channels for the OH− + ethyl-halide reactions.
Funder
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal
Emberi Eroforrások Minisztériuma
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01303C
Reference55 articles.
1. Stereochemical and base species dichotomies in olefin-forming E2 eliminations
2. Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane
3. E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
4. Mechanistic investigation of SN2 dominated gas phase alkyl iodide reactions
5. Influence of the leaving group on the dynamics of a gas-phase SN2 reaction
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1. A Trade-off between Solvation and Collision Activation in Steering Competing E2 and SN2 Dynamics;Precision Chemistry;2023-11-10
2. Competition between Elimination and Substitution for Ambident Nucleophiles CN– and Iodoethane Reactions in Gaseous and Aqueous Medium;The Journal of Physical Chemistry A;2023-08-28
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. E2/SN2 Selectivity Driven by Reaction Dynamics. Insight into Halogen Bonding;Precision Chemistry;2023-08-10
5. Nucleophile Effects on the E2/SN2 Competition for the X– + CH3CH2Cl Reactions: A Theoretical Study;The Journal of Physical Chemistry A;2023-04-11
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