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Ab initio modeling of the effect of oxidation coupled with H n O deprotonation on carboxylate ligands in Mn/Ca clusters

Chuah, Wooi; Stranger, Robert; Pace, Ronald; Krausz, Elmars; Frankcombe, Terry


Oxidation of some manganese complexes containing both carboxylate and water/hydroxo ligands does not result in changes to the carboxylate stretching frequencies. The water oxidizing complex of photosystem II is one motivating example. On the basis of electronic structure theory calculations, we here suggest that the deprotonation of water or hydroxo ligands minimizes changes in the vibrational frequencies of coligating carboxylates, rendering the carboxylate modes "invisible" in FTIR difference...[Show more]

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp500362q


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