A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions-Reference-Cited by-同舟云学术

A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

Published:2021 Issue:24 Volume:23 Page:13526-13534
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tasi Domonkos A.¹²³⁴⁵^ORCID,Tokaji Csenge¹²³⁴⁵,Czakó Gábor¹²³⁴⁵^ORCID

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 (S_N2) 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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