A DFT study of the mechanism and regioselectivity of the reaction between diethyl trichloro-methyl phosphonate and diphenyl methyl phosphinite

Abstract

The reaction of diethyl trichloro-methyl phosphonate (C1) with diphenyl methyl phosphinite (C2), has been scrutinized within the Density Function Theory at the B3LYP/6-311(d,p) computational level. The regiosomeric reaction paths involving the two center of compound (C1) have been studied. DFT calculations account for the high regioselectivity in the chlorine atom, in complete agreement with the experimental outcomes.