Solvent-induced dual nucleophiles and the α-effect in the S<sub>N</sub>2 <i>versus</i> E2 competition-Reference-Cited by-同舟云学术

Solvent-induced dual nucleophiles and the α-effect in the S_N2 versus E2 competition

Published:2024 Issue:15 Volume:26 Page:11320-11330
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wu Xiangyu¹^ORCID,Bickelhaupt F. Matthias²³⁴^ORCID,Xie Jing¹^ORCID

Affiliation:

1. Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China

2. Department of Chemistry and Pharmaceutical Sciences, AIMMS, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands

3. Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands

4. Department of Chemical Sciences, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa

Abstract

We have quantum chemically investigated how microsolvation affects the various E2 and SN2 pathways, their mutual competition, and the α-effect of the model reaction system HOO−(H2O)n + CH3CH2Cl, at the CCSD(T) level.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

National Natural Science Foundation of China

Beijing Municipal Natural Science Foundation

Beijing Institute of Technology

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00671B

Reference98 articles.

1. Temperature Dependences of the Rate Constants and Branching Ratios for the Reactions of OH-(H2O)0-4 + CH3Br

2. Temperature Dependence of the Rate Constants and Branching Ratios for the Reactions of Cl-(D2O)1-3 with CH3Br and Thermal Dissociation Rates for Cl-(CH3Br)

3. SN2 reactions in the gas phase. Temperature dependence of the rate constants and energies of the transition states. Comparison with solution

4. E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

5. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

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1. Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN^–(H₂O)_n=0–3: A Theoretical Study of E2/S_N2 Reactions with CH₃CH₂X (X = Cl, Br, I);The Journal of Physical Chemistry A;2024-05-31