Vibrational zero point energy of organophosphorus(V) compounds

• Published in: Vibrational spectroscopy Vol. 86; pp. 173 - 180
• Main Authors: Rahal, Mahmoud, Bouabdallah, Ibrahim, El Bouzaidi, Rachid Drissi, Malek, Fouad, El Hajbi, Abdeslam
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-09-2016
• Subjects: Empirical ZPE; Organophosphorus compounds (V); Theory-experiment correlation; Zero-point energy; ZPE; Zero-point energy; Organophosphorus compounds (V); Empirical ZPE; Theory-experiment correlation; ZPE
• ISSN: 0924-2031; 1873-3697
• DOI: 10.1016/j.vibspec.2016.07.008

•Vibrational zero-point energies of organophosphorus(V) are estimated empirically.•The estimated ZPEs are compared with the scaled values obtained by HF/6-31G* and B3LYP/6-31G* methods.•The empirical approach used constitutes a reliable method to estimate ZPEs of organophosphorus(V).
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.