Phys. Chem. Chem. Phys.

Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(v) corroles to thioanisole: insights from density functional calculations

The electronic and structural features of (oxo)manganese(V) corroles and their catalyzed oxygen atom transfers to thioanisole in different spin states have been investigated by the B3LYP functional calculations. Calculations show that these corrole-based oxidants and their complexes with thioanisole generally have the singlet ground state, and their triplet forms are also accessible in consideration of the spin–orbit coupling interaction.