Natural abundance kinetic isotope effects: mechanism of the Baeyer-Villiger reaction.

Abstract

I have blogged before about the mechanism of this classical oxidation reaction. Here I further explore computed models, and whether they match the observed kinetic isotope effects (KIE) obtained using the natural-abundance method described in the previous post. There is much previous study of this rearrangement, and the issue can be reduced to deciding whether <strong> TS1 </strong> or <strong> TS2 </strong> is rate-limiting.