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Noncollinear Spins in Biomimetic Mn₃ Core of OEC in PSII

The oxygen-evolving complex (OEC) in Photosystem II is crucial for converting H₂O to O₂ in the Earth’s solar energy cycle. Noncollinear DFT methods reveal unique spin directions on Mn ions in the Mn₃ oxomanganese core of the OEC, offering better insights than conventional collinear methods. This discovery opens new possibilities in transition metal chemistry understanding, especially in systems with strongly coupled open-shell centers. (Characters: 330)

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Noncollinear Spins in Biomimetic Mn₃ Core of OEC in PSII

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  1. Noncollinear Spins Revealed in Biomimetic Mn3 Core of OEC in PSII • The oxygen-evolving complex (OEC) of Photosystem II plays a key role in the photoenzymatic oxidation of H2O to O2, which is the key reaction in the earth’s solar energy cycle. • Convential DFT methods constrain electron spins to be either up or down (collinear), and cannot describe the Mn3 oxomanganesecore of the OEC self-consistently. • Noncollinear DFT reveals that the spin on each Mn is in a different direction, and self-consistent calculations give good agreement with experiments. • Noncollinear spins provide new, more powerful descriptions of many complexes in transition metal chemistry, especially in systems with strongly coupled open-shell centers. high-spin low-spin Luo, Rivalta, Batista, Truhlar, J. Phys. Chem. Lett. 2, 2629 (2011)

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