EVB and polarizable MM study of energy relaxation in fluorine–acetonitrile reactions-Reference-Cited by-同舟云学术

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EVB and polarizable MM study of energy relaxation in fluorine–acetonitrile reactions

Published:2019 Issue:26 Volume:21 Page:14331-14340
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Xiaoyong¹²³⁴^ORCID,Harvey Jeremy N.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and Division of Quantum Chemistry and Physical Chemistry

2. KU Leuven

3. B-3001 Leuven

4. Belgium

Abstract

Many-body effects can impact on rates of energy transfer from a ‘hot’ DF solute to acetonitrile solvent.

Funder

China Scholarship Council

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/C8CP06686H

Reference58 articles.

1. Dynamics of Bimolecular Reactions in Solution

2. Chemical Reaction Dynamics in Liquid Solutions

3. Bridging the gap between the gas phase and solution: transition in the kinetics of nucleophilic displacement reactions

4. How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation

5. E. Boulanger , A.Anoop , D.Nachtigallova , W.Thiel and M.Barbatti , Angew. Chem., Int. Ed. , 2013 , 125 , 8158–8161

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1. Vibrational Energy Relaxation of Deuterium Fluoride in d-Dichloromethane: Insights from Different Potentials;Journal of Chemical Theory and Computation;2021-02-08

2. Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble;The Journal of Physical Chemistry A;2020-08-21

3. Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field;The Journal of Physical Chemistry A;2019-02-22

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