Revisited the mechanism of the transition metal catalyzed cycloetherification of ω-hydroxy propargylic ester: A DFT study

Abstract

DFT calculations on a reported mechanistic pathway of a platinum catalyzed cycloetherification process reveal the requirement of high activation free energy for the progress of the reaction. Parallel calculations on some alternative pathways suggest that a solvent assisted proton transferring mechanism is much more likely to be relevant to explain the formation of the product. Our calculation also supports the experimental finding of the formation of a different product on replacing the platinum salt by a gold one.