A computational study of axial vs. equatorial preferences of phenyl-substituted phosphorinane oxides

Abstract

We present conformational preferences, energies and dipole moments for six-membered ring cyclic phosphine oxides with phenyl substitution on phosphorus. Conformers found by molecular dynamics were fully optimized at the RHF B3LYP/6-31G∗ and MP2/6-31G∗ levels of theory. We compare the results of calculations against some experimental results. We discuss the reasons for the perpendicular vs. parallel preference of the phenyl group either in axial or equatorial orientation.