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

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...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2014-01, Vol.50 (91), p.14265-14268
Main Authors: Cheng, Ru-Jen, Ting, Chiao-Han, Chao, Ten-Chih, Tseng, Tzu-Hsien, Chen, Peter P-Y
Format: Article
Language:English
Subjects:
Carbon Isotopes
Cations
Cations - chemical synthesis
Cations - chemistry
Ferromagnetism
Free Radicals - chemical synthesis
Free Radicals - chemistry
Joining
Magnetic Resonance Spectroscopy
Mathematical models
Metalloporphyrins - chemical synthesis
Metalloporphyrins - chemistry
Models, Molecular
Nickel - chemistry
Nuclear magnetic resonance
Porphyrins
Protons
Quantum Theory
Radicals
Saddles
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Summary: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:1359-7345
1364-548X
DOI:10.1039/c4cc06993e