Understanding, the regio- and stereoselective in McKenna Reaction using DFT calculation

Abdellah Zeroual, Ali Barhoumi

Abstract

In this study, we used DFT B3LYP/6-31G(d) to determine certain thermodynamic properties, global indices and chemical potentials of the reaction between phosphine and bromotrimethylsilane (McKenna Reaction). Our results show that phosphine behaves as a nucleophile, while bromotrimethylsilane behaves as an electrophile. The nucleophilic attack takes place preferentially at the oxygen atom of the double bond of phosphine. The reaction is exothermic, regioselective and stereoselectivite.