Reaction cross sections and thermal rate constant for Cl− + CH3Br → ClCH3 + Br− from J-dependent quantum scattering calculations-Reference-Cited by-同舟云学术

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

Published:2016 Issue:29 Volume:18 Page:19668-19675
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hennig Carsten¹²³⁴,Schmatz Stefan¹²³⁴

Affiliation:

1. Institut für Physikalische Chemie

2. Universität Göttingen

3. D-37077 Göttingen

4. Germany

Abstract

Employing dimensionality-reduced time-independent quantum scattering theory and summation over all possible total angular momentum states, initial-state selected reaction cross sections for the exothermic gas-phase bimolecular nucleophilic substitution (S_N2) reaction Cl⁻ + CH₃Br → ClCH₃ + Br⁻ have been calculated.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02799G

Reference95 articles.

1. Simulations of Gas-Phase Chemical Reactions: Applications to S N 2 Nucleophilic Substitution

2. Gas-Phase Ionic Reactions: Dynamics and Mechanism of Nucleophilic Displacements

3. Gas phase nucleophilic substitution

4. Quantum Dynamics of Gas-Phase SN2 Reactions

5. Gas-phase reactions of anions with halogenated methanes at 297 ± 2 K

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1. Fifty years of nucleophilic substitution in the gas phase;Mass Spectrometry Reviews;2021-05-31

2. Conservation of direct dynamics in sterically hindered SN2/E2 reactions;Chemical Science;2018

3. Imaging dynamic fingerprints of competing E2 and SN2 reactions;Nature Communications;2017-06-21

4. The Factors Determining Reactivity in Nucleophilic Substitution;Advances in Physical Organic Chemistry;2017

5. Recent advances in quantum scattering calculations on polyatomic bimolecular reactions;Chemical Society Reviews;2017

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