Bonding and Magnetic Exchange Pathways in Nature’s Water-Oxidizing Complex

Felix Rummel, Patrick J O'Malley, Thomas Corry

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)7147
Number of pages7154
JournalJ Phys Chem B
Issue number26
Publication statusPublished - 28 Jun 2021


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