Journal
CHEMICAL SCIENCE
Volume 9, Issue 48, Pages 8937-8945Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8sc02653j
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Funding
- US National Science Foundation [CHE-1565933, CHE-030089]
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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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