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Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I

[Image: see text] The dynamics of microhydrated nucleophilic substitution reactions have been studied using crossed beam velocity map imaging experiments and quasiclassical trajectory simulations at different collision energies between 0.3 and 2.6 eV. For F(–)(H(2)O) reacting with CH(3)I, a small fr...

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Autores principales: Bastian, Björn, Michaelsen, Tim, Li, Lulu, Ončák, Milan, Meyer, Jennifer, Zhang, Dong H., Wester, Roland
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7197043/
https://www.ncbi.nlm.nih.gov/pubmed/32050071
http://dx.doi.org/10.1021/acs.jpca.0c00098
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author Bastian, Björn
Michaelsen, Tim
Li, Lulu
Ončák, Milan
Meyer, Jennifer
Zhang, Dong H.
Wester, Roland
author_facet Bastian, Björn
Michaelsen, Tim
Li, Lulu
Ončák, Milan
Meyer, Jennifer
Zhang, Dong H.
Wester, Roland
author_sort Bastian, Björn
collection PubMed
description [Image: see text] The dynamics of microhydrated nucleophilic substitution reactions have been studied using crossed beam velocity map imaging experiments and quasiclassical trajectory simulations at different collision energies between 0.3 and 2.6 eV. For F(–)(H(2)O) reacting with CH(3)I, a small fraction of hydrated product ions I(–)(H(2)O) is observed at low collision energies. This product, as well as the dominant I(–), is formed predominantly through indirect reaction mechanisms. In contrast, a much smaller indirect fraction is determined for the unsolvated reaction. At the largest studied collision energies, the solvated reaction is found to also occur via a direct rebound mechanism. The measured product angular distributions exhibit an overall good agreement with the simulated angular distributions. Besides nucleophilic substitution, also ligand exchange reactions forming F(–)(CH(3)I) and, at high collision energies, proton transfer reactions are detected. The differential scattering images reveal that the Cl(–)(H(2)O) + CH(3)I reaction also proceeds predominantly via indirect reaction mechanisms.
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spelling pubmed-71970432020-05-05 Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I Bastian, Björn Michaelsen, Tim Li, Lulu Ončák, Milan Meyer, Jennifer Zhang, Dong H. Wester, Roland J Phys Chem A [Image: see text] The dynamics of microhydrated nucleophilic substitution reactions have been studied using crossed beam velocity map imaging experiments and quasiclassical trajectory simulations at different collision energies between 0.3 and 2.6 eV. For F(–)(H(2)O) reacting with CH(3)I, a small fraction of hydrated product ions I(–)(H(2)O) is observed at low collision energies. This product, as well as the dominant I(–), is formed predominantly through indirect reaction mechanisms. In contrast, a much smaller indirect fraction is determined for the unsolvated reaction. At the largest studied collision energies, the solvated reaction is found to also occur via a direct rebound mechanism. The measured product angular distributions exhibit an overall good agreement with the simulated angular distributions. Besides nucleophilic substitution, also ligand exchange reactions forming F(–)(CH(3)I) and, at high collision energies, proton transfer reactions are detected. The differential scattering images reveal that the Cl(–)(H(2)O) + CH(3)I reaction also proceeds predominantly via indirect reaction mechanisms. American Chemical Society 2020-02-12 2020-03-12 /pmc/articles/PMC7197043/ /pubmed/32050071 http://dx.doi.org/10.1021/acs.jpca.0c00098 Text en Copyright © 2020 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Bastian, Björn
Michaelsen, Tim
Li, Lulu
Ončák, Milan
Meyer, Jennifer
Zhang, Dong H.
Wester, Roland
Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title_full Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title_fullStr Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title_full_unstemmed Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title_short Imaging Reaction Dynamics of F(–)(H(2)O) and Cl(–)(H(2)O) with CH(3)I
title_sort imaging reaction dynamics of f(–)(h(2)o) and cl(–)(h(2)o) with ch(3)i
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7197043/
https://www.ncbi.nlm.nih.gov/pubmed/32050071
http://dx.doi.org/10.1021/acs.jpca.0c00098
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