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

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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Veröffentlicht in:Chemical science (Cambridge) 2018-12, Vol.9 (48), p.8937-8945
Hauptverfasser: Hare, Stephanie R, Li, Ang, Tantillo, Dean J
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Bifurcations
Chemical reactions
Density functional theory
Dependence
Potential energy
Selectivity
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Tantillo, Dean J
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. 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.
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subjects Bifurcations
Chemical reactions
Density functional theory
Dependence
Potential energy
Selectivity
title Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions
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