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- W3175321471 abstract "The nature of the bonding and magnetic exchange pathways of the water-oxidizing complex of photosystem 2 is explored using broken symmetry density functional theory. The electronic structure and superexchange pathways are illustrated and analyzed using corresponding orbitals and intrinsic bond orbitals. These demonstrate a dominating influence on the bonding and magnetic interactions by both the geometrical structure of the Mn4CaO5 core complex and the ionic interactions of the oxo bridges with the neighboring Ca2+ ion. The demonstrated ionic nature of the Ca2+ bonds is proposed to contribute to the stabilization of the oxygen atoms participating in O-O bond formation." @default.
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- W3175321471 date "2021-06-28" @default.
- W3175321471 modified "2023-09-27" @default.
- W3175321471 title "Bonding and Magnetic Exchange Pathways in Nature’s Water-Oxidizing Complex" @default.
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- W3175321471 doi "https://doi.org/10.1021/acs.jpcb.1c03864" @default.
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