Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters

Abstract

Ab initio molecular dynamics simulations revealed that phosphorane, an important intermediate in the hydrolysis of phosphate diesters, has a lifetime of ∼1 ps in aqueous solution. QTAIM and EDA analyses along the reaction coordinate show that the hydrolysis reaction of phosphate esters is driven mainly by electrostatic interactions.