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Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups

Chuah, Wooi Yee; Stranger, Rob; Pace, Ronald; Krausz, Elmars; Frankcombe, Terry J


The IR absorptions of several first-shell carboxylate ligands of the water oxidizing complex (WOC) have been experimentally shown to be unaffected by oxidation state changes in the WOC during its catalytic cycle. Several model clusters that mimic the Mn4O5Ca core of the WOC in the S1 state, with electronic configurations that correspond to both the so-called "high" and "low" oxidation paradigms, were investigated. Deprotonation at W2, W1, or O3 sites was found to strongly reduce carboxylate...[Show more]

CollectionsANU Research Publications
Date published: 2016-01-28
Type: Journal article
Source: The journal of physical chemistry. B
DOI: 10.1021/acs.jpcb.5b09987
Access Rights: Open Access


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