Detailed quasiclassical dynamics of the F<sup>−</sup> + SiH<sub>3</sub>Cl multi-channel reaction-Reference-Cited by-同舟云学术

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Detailed quasiclassical dynamics of the F⁻ + SiH₃Cl multi-channel reaction

Published:2024 Issue:13 Volume:26 Page:10008-10020
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dékány Attila Á.¹,Czakó Gábor¹^ORCID

Affiliation:

1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary

Abstract

Quasiclassical trajectory computations on a high-level ab initio full-dimensional potential energy surface reveal the angular and product-energy distributions for the different channels of the F− + SiH3Cl reaction.

Funder

National Research, Development and Innovation Office

Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

Magyar Tudományos Akadémia

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00048J

Reference27 articles.

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

2. Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

3. A new, double-inversion mechanism of the F− + CH3Cl SN2 reaction in aqueous solution

4. Reaction cross sections and thermal rate constant for Cl− + CH3Br → ClCH3 + Br− from J-dependent quantum scattering calculations

5. Rethinking the SN2 reaction

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