Influence of ancillary ligands on preferential geometry and biomimetic catalytic activity in manganese(III)-catecholate systems: A combined experimental and theoretical study

The tuning of the geometry and catalytic activity of manganese(III) complexes with tetrachlorocatecholate ligand can be achieved by the introduction of different substitution in ancillary pyridine ligands, and density functional theory (DFT) calculation discloses the preferential geometry and the real complex-substrate intermediate.102