The characterization of the saddle shaped nickel(Ⅲ) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical

摘要

Ni(Ⅲ)(OETPP~*)(Br)_2 is the first Ni(Ⅲ) porphyrin radical cation with structural and ~1H and ~(13)C paramagnetic NMR data for porphyrinate systems. Associating EPR and NMR analyses with DFT calculations as a new model is capable of clearly determining the dominant state from two controversial spin distributions in the ring to be the Ni(Ⅲ) LS coupled with an a_(1u) spin-up radical.