Modelling kinetic isotope results for SWERN Oxidation. DFT-based Transition State Idea is OK.

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D3DD00246B, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Henry S Rzepa, D. Christopher Braddock, Siwoo Lee
We investigate the model reported by Giagou and Meyer in 2010 for comparing deuterium kinetic isotope effects (KIE) computed using DFT theory for the intramolecular hydrogen transfer step in the…
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