CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Lee, Heui Beom; Shiau, Angela A.; Marchiori, David A.; Oyala, Paul H.; Yoo, Byung‐Kuk; Kaiser, Jens T.; Rees, Douglas C.; Britt, R. David; Agapie, Theodor

doi:10.1002/anie.202105303

Title: CaMn ₃ ^IV O ₄ Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Journal Article · Mon Aug 02 00:00:00 EDT 2021 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.202105303· OSTI ID:1997314

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Department of Chemistry and Chemical Engineering California Institute of Technology 1200 E California Blvd MC 127-72 Pasadena CA 91125 USA
Department of Chemistry University of California, Davis One Shields Ave Davis CA 95616 USA

Abstract We report the single crystal XRD and MicroED structure, magnetic susceptibility, and EPR data of a series of CaMn ₃ ^IV O ₄ and YMn ₃ ^IV O ₄ complexes as structural and spectroscopic models of the cuboidal subunit of the oxygen‐evolving complex (OEC). The effect of changes in heterometal identity, cluster geometry, and bridging oxo protonation on the spin‐state structure was investigated. In contrast to previous computational models, we show that the spin ground state of CaMn ₃ ^IV O ₄ complexes and variants with protonated oxo moieties need not be S =9/2. Desymmetrization of the pseudo ‐ C ₃ ‐symmetric Ca(Y)Mn ₃ ^IV O ₄ core leads to a lower S =5/2 spin ground state. The magnitude of the magnetic exchange coupling is attenuated upon oxo protonation, and an S =3/2 spin ground state is observed in CaMn ₃ ^IV O ₃ (OH). Our studies complement the observation that the interconversion between the low‐spin and high‐spin forms of the S ₂ state is pH‐dependent, suggesting that the (de)protonation of bridging or terminal oxygen atoms in the OEC may be connected to spin‐state changes.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0007203

OSTI ID:: 1997314

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Vol. 60 Journal Issue: 32; ISSN 1433-7851

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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