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Computational investigations of S-3 structures related to a recent X-ray free electron laser study
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Number of Authors: 1
2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 690, 172-176 p.Article in journal (Refereed) Published
Abstract [en]

Recent free-electron laser (X-FEL) studies have suggested S-3 states with many features as expected based on previous model calculations and spectroscopy. However, in one of them there is one dramatic surprise. An hydroxide (at the O6 position) on Mn1 was expected, but this group is missing in that X-FEL structure. It has previously been concluded that the hydroxide, which fills the sixth position of the octahedral coordination of Mn1, is necessary to oxidize this manganese to form the S-3 state. In the present study, S-3 structures without the O6 hydroxide have been investigated. Finally, also some S-2 structures were studied.

Place, publisher, year, edition, pages
2017. Vol. 690, 172-176 p.
Keyword [en]
Water oxidation, Density functional theory, Cluster model, Size convergence, Accuracy
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-150958DOI: 10.1016/j.cplett.2017.08.050ISI: 000416710500025OAI: oai:DiVA.org:su-150958DiVA: diva2:1173554
Available from: 2018-01-12 Created: 2018-01-12 Last updated: 2018-01-12Bibliographically approved

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