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 a1u spin-up radical.