Vibrational zero point energy of organophosphorus(V) compounds

Abstract

The calculation of vibrational zero-point energies (ZPEs) of organophosphorus(V) compounds is reported. The contributions of P O and PS bonds have been determined and incorporated in our empirical formula to estimate vibrational zero point energies of the investigated compounds. The calculated ZPEs for more than 80 organophosphorus compounds (V) containing these bonds correlate well with the reported available values. In addition, the comparison of these results with those obtained by quantum chemistry methods (HF/6-31G*, B3LYP/6-31G*) and by a similar empirical approach, indicates the reliability of our empirical model.