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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

Description

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]

dc.contributor.authorChuah, Wooi
dc.contributor.authorStranger, Robert
dc.contributor.authorPace, Ronald
dc.contributor.authorKrausz, Elmars
dc.contributor.authorFrankcombe, Terry
dc.date.accessioned2015-12-10T23:07:44Z
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/1885/62992
dc.description.abstractOxidation 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 spectroscopy. This deprotonation of water/hydroxo ligands was also found to balance the redox potentials of the Mn(II)/Mn(III) and Mn(III)/Mn(IV) couples, allowing the possibility for successive manganese oxidations at a relatively constant redox potential.
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry B
dc.titleAb initio modeling of the effect of oxidation coupled with H n O deprotonation on carboxylate ligands in Mn/Ca clusters
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume118
dc.date.issued2014
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor060702 - Plant Cell and Molecular Biology
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.ariespublicationu4005981xPUB758
local.type.statusPublished Version
local.contributor.affiliationChuah, Wooi, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPace, Ronald, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationKrausz, Elmars, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue13
local.bibliographicCitation.startpage3553
local.bibliographicCitation.lastpage3558
local.identifier.doi10.1021/jp500362q
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T09:01:36Z
local.identifier.scopusID2-s2.0-84898074893
local.identifier.thomsonID000333948200009
CollectionsANU Research Publications

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