EPR spectroscopy elucidates the electronic structure of [FeV(O)(TAML)] complexes

Yujeong Kim, Jin Kim, Linh K. Nguyen, Yong Min Lee, Wonwoo Nam, Sun Hee Kim

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6 Scopus citations


Multifrequency, multitechnique pulse EPR spectroscopy was employed to unravel the spin Hamiltonian parameters of 17O in the [FeVO] moiety with two different tetraamido macrocyclic ligands (TAMLs), [FeV(O)(TAML-1)]- (1, H4(TAML-1) = 3,4,8,9-tetrahydro-3,3,6,6,9-hexamethyl-1H-1,4,8,11-benzotetraazocyclotridecane-2,5,7,10-(6H,11H)-tetrone) and [FeV(O)(TAML-2)]- (2, H4(TAML-2) = H4[(Me2CNCOCMe2NCO)2CMe2]), to investigate the electronic structure of FeV-oxo species. Although rigorous computational studies on high-valent iron-oxo species have been reported recently, experimental evidence to explicate the electronic structure of FeV-oxo species is sparse. In particular, a complete hyperfine tensor of 17O can hardly be detected. Herein, we successfully probed the hyperfine tensor of 17O of the FeV-oxo moiety using ENDOR spectroscopy. Hence, the EPR spectroscopic results reported here provide a conclusive experimental basis for elucidating the electronic structure of the FeV-oxo complex. Moreover, the reactivity of the two different complexes is very distinct, and our results may provide insight into how their electronic structure contributes to their reactivity.

Original languageEnglish
Pages (from-to)3775-3783
Number of pages9
JournalInorganic Chemistry Frontiers
Issue number15
StatePublished - 7 Aug 2021

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