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- W2006413183 abstract "The electronic origins of the magnetic signatures of [Fe2O2(5-Et3-TPA)2](ClO4)3, where 5-Et3-TPA = tris(5-ethyl-2-pyridylmethyl)amine, were investigated by density functional calculations. These signatures consist of a near-axial EPR spectrum, anisotropic superhyperfine broadening upon 17O substitution in the Fe2O2 core, and an unusually large, positive zero-field splitting parameter, D = 38 ± 3 cm-1. Density functional calculations identify the anisotropic 17O superhyperfine broadening to be due to a preponderance of oxo 2p density perpendicular to the plane of the Fe2O2 core in the three singly occupied molecular orbitals of the S = 3/2 ground state. The near-axial g-matrix arises from ΔS = 0 spin−orbit mixing between the singly and doubly occupied dπ orbitals of the iron d-manifold. The large D is due to ΔS = ±1 spin−orbit mixing with low-lying dπ excited states. These experimental observables reflect the dominance of iron−oxo (rather than Fe−Fe) bonding in the Fe2O2 core, and define the low-lying valence orbitals responsible for reactivity." @default.
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- W2006413183 date "2003-09-06" @default.
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- W2006413183 title "EPR Spectroscopy of [Fe<sub>2</sub>O<sub>2</sub>(5-Et<sub>3</sub>-TPA)<sub>2</sub>]<sup>3+</sup>: Electronic Origin of the Unique Spin-Hamiltonian Parameters of the Fe<sub>2</sub><sup>III,IV</sup>O<sub>2</sub> Diamond Core" @default.
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- W2006413183 doi "https://doi.org/10.1021/ic034170z" @default.
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