title: 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 (1)H 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 a1u spin-up radical.
authors.affiliation: Department of Chemistry, National Chung-Hsing University, 250 Kuo Kuang Road, Taichung 402, Taiwan. pychen@dragon.nchu.edu.tw.
authors.forename: Ru-Jen
authors.initials: RJ
authors.lastname: Cheng
authors.forename: Chiao-Han
authors.initials: CH
authors.lastname: Ting
authors.forename: Ten-Chih
authors.initials: TC
authors.lastname: Chao
authors.forename: Tzu-Hsien
authors.initials: TH
authors.lastname: Tseng
authors.forename: Peter P-Y
authors.initials: PP
authors.lastname: Chen
mesh_terms: D002247:Carbon Isotopes; D002412:Cations / Q000138:chemical synthesis / Q000737:chemistry; D005609:Free Radicals / Q000138:chemical synthesis / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008665:Metalloporphyrins / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory
chemical_list: D002247:Carbon Isotopes; D002412:Cations; D005609:Free Radicals; D008665:Metalloporphyrins; D011522:Protons; D009532:Nickel