Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions

A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct dynamics simulations. A sensitivity of the ratio of products produced via this PTSB to solvent die...

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Autores principales: Hare, Stephanie R., Li, Ang, Tantillo, Dean J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6296359/
https://www.ncbi.nlm.nih.gov/pubmed/30627409
http://dx.doi.org/10.1039/c8sc02653j
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author Hare, Stephanie R.
Li, Ang
Tantillo, Dean J.
author_facet Hare, Stephanie R.
Li, Ang
Tantillo, Dean J.
author_sort Hare, Stephanie R.
collection PubMed
description A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct dynamics simulations. A sensitivity of the ratio of products produced via this PTSB to solvent dielectric constant is revealed and implications of such a dependence for selectivity control of organic reactions are discussed.
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spelling pubmed-62963592019-01-09 Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions Hare, Stephanie R. Li, Ang Tantillo, Dean J. Chem Sci Chemistry A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct dynamics simulations. A sensitivity of the ratio of products produced via this PTSB to solvent dielectric constant is revealed and implications of such a dependence for selectivity control of organic reactions are discussed. Royal Society of Chemistry 2018-10-04 /pmc/articles/PMC6296359/ /pubmed/30627409 http://dx.doi.org/10.1039/c8sc02653j Text en This journal is © The Royal Society of Chemistry 2018 http://creativecommons.org/licenses/by-nc/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0)
spellingShingle Chemistry
Hare, Stephanie R.
Li, Ang
Tantillo, Dean J.
Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title_full Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title_fullStr Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title_full_unstemmed Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title_short Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
title_sort post-transition state bifurcations induce dynamical detours in pummerer-like reactions
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6296359/
https://www.ncbi.nlm.nih.gov/pubmed/30627409
http://dx.doi.org/10.1039/c8sc02653j
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