Pronounced changes in atomistic mechanisms for the Cl− + CH3I SN2 reaction with increasing collision energy-Reference-Cited by-同舟云学术

Pronounced changes in atomistic mechanisms for the Cl− + CH3I SN2 reaction with increasing collision energy

Published:2019 Issue:4 Volume:21 Page:2039-2045
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pratihar Subha¹²³⁴^ORCID,Nicola Barbosa Muniz Maria Carolina⁵⁶⁷⁸⁹,Ma Xinyou¹²³⁴^ORCID,Borges Itamar⁵⁶⁷⁸⁹^ORCID,Hase William L.¹²³⁴

Affiliation:

1. Department of Chemistry and Biochemistry

2. Texas Tech University

3. Lubbock

4. USA

5. Departamento de Química

6. Instituto Militar de Engenharia

7. Praça General Tibúrcio

8. Rio de Janeiro

9. Brazil

Abstract

A sudden change from indirect to direct mechanism for Cl⁻ + CH₃I at E_rel of 0.27–0.28 eV in a relatively small collision energy range of 0.15–0.40 eV is revealed and many indirect mechanisms are identified.

Funder

Welch Foundation

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06198J

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5. Chemical Dynamics Simulations of X– + CH3Y → XCH3 + Y– Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

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