Oxidation of sp2 Versus sp3 phosphorus atom in 1,3-diphospharopenes. A DFT study

Abstract

DFT calculations are performed on the diphosphapropene model RP=C(Cl)-P(Cl)R (R = H, Me, Ph, tBu, Mes, Mes*) in order to understand the selectivity of the sp2 versus sp3 phosphorus atoms towards oxidation. The two reaction mechanisms investigated in this respect aim at evaluating the roles played by the bulkiness of the R group on the computed kinetic and thermodynamic parameters. In addition, NBO techniques are employed in order to compute charges and bond orders for the investigated species.