Interactions of phosphate, phosphine oxide and phosphoramide ligands with Th(IV)

The complexation behavior of phosphate, phosphine oxide, and phosphoramide ligands with Th(IV) is investigated at the Density Functional Theory (DFT) level. Employing Energy Decomposition Analysis (EDA), the study reveals significant contributions of geometric strain and dispersion interactions in determining the stability of these complexes. It is observed that the orbital interaction in the various Th(IV) complexes increases in the order phosphate < phosphine oxide < phosphoramide.