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

Abstract

Ni(III)(OETPP˙)(Br)₂ is the first Ni(III) porphyrin radical cation with structural and ¹H and ¹³C 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.