Reversible binding of molecular oxygen to catecholate and o-amidophenolate complexes of SbV: energy approach

详细

The theoretical study of the reactivity of catecholate and o-amidophenolate complexes of Sb^V in the reversible binding of molecular oxygen was performed. The evaluation of the strength of intramolecular interactions in pre-reaction complexes provides the assessment of the strength of oxygen binding in the coordination sphere of Sb. The initial complexes, their transition states, and final spiroendoperoxide complexes were modeled. The calculated activation energies of the reaction and ionization can serve as the energy criteria providing the explanation and prediction of interactions of these complexes with molecular oxygen.