Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1249517 | Vibrational Spectroscopy | 2016 | 8 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Mahmoud Rahal, Ibrahim Bouabdallah, Rachid Drissi El Bouzaidi, Fouad Malek, Abdeslam El Hajbi,