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標題: The characterization of the saddle shaped nickel(III) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical
作者: Cheng, Ru-Jen
Ting, Chiao-Han
Chao, Ten-Chih
Tseng, Tzu-Hsien
Chen, Peter P-Y
關鍵字: Carbon Isotopes;Cations;Free Radicals;Magnetic Resonance Spectroscopy;Metalloporphyrins;Models, Molecular;Nickel;Protons;Quantum Theory
Project: Chemical communications (Cambridge, England), Volume 50, Issue 91, Page(s) 14265-8.
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.
ISSN: 1364-548X
DOI: 10.1039/c4cc06993e
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