Issue 48, 2018

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

Abstract

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.

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

Supplementary files

Article information

Article type
Edge Article
Submitted
16 iyn 2018
Accepted
25 sen 2018
First published
04 okt 2018
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2018,9, 8937-8945

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

S. R. Hare, A. Li and D. J. Tantillo, Chem. Sci., 2018, 9, 8937 DOI: 10.1039/C8SC02653J

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