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Issue 48, 2018
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Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions

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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

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Publication details

The article was received on 16 Jun 2018, accepted on 25 Sep 2018 and first published on 04 Oct 2018


Article type: Edge Article
DOI: 10.1039/C8SC02653J
Citation: Chem. Sci., 2018,9, 8937-8945
  • Open access: Creative Commons BY-NC license
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    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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