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
Format:	Artikel
Sprache:	eng
Schlagworte:	Bifurcations Chemical reactions Chemistry Density functional theory Dependence Potential energy Selectivity
Online-Zugang:	Volltext
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