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Abstract
The synergistic interaction between Mn and Fe centersis investigatedvia a comprehensive analysis of full 1s3p resonant inelastic X-rayscattering (RIXS) planes at both the Fe and Mn K-edges in a seriesof homo- and heterometallic molecular systems. Deconvolution of theexperimental two-dimensional 1s3p RIXS maps provides insights intothe modulation of metal–ligand covalency and variations inthe metal multiplet structure induced by subtle electronic structuraldifferences imposed by the presence of the second metal. These modulationsin the electronic structure are key toward understanding the reactivityof biological systems with active sites that require heterometalliccenters, including MnFe purple acid phosphatases and MnFe ribonucleotidereductases. Herein, we demonstrate the capabilities of 1s3p RIXS toprovide information on the excited state energetics in both element-and spin-selective fashion. The contributing excited states are identifiedand isolated by their multiplicity and π- and σ-contributions,building a conceptual bridge between the electronic structures ofmetal centers and their reactivity. The ability of the presented 1s3pRIXS methodology to address fundamental questions in transition metalcatalysis reactivity is highlighted.
Published Version
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