2013
Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II. The Journal Of Physical Chemistry B 2013, 117: 6217-6226. PMID: 23570540, PMCID: PMC3753004, DOI: 10.1021/jp403321b.Peer-Reviewed Original ResearchConceptsOxomanganese complexesElectron transferOxygen-evolving complexComplexes 6Electrostatic effectsΜ-oxo bridgeDensity functional theory levelTerminal water ligandsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsContinuum electrostatic modelWater ligandsLigand substituentsOxidation midpoint potentialsOxo bridgeCalculated pKaProton transferElectrostatic interactionsTheory levelElectrostatic contributionMidpoint potentialMn oxidationElectrostatic modelFree energy
2012
Oxomanganese complexes for natural and artificial photosynthesis
Rivalta I, Brudvig GW, Batista VS. Oxomanganese complexes for natural and artificial photosynthesis. Current Opinion In Chemical Biology 2012, 16: 11-18. PMID: 22481113, PMCID: PMC3335890, DOI: 10.1016/j.cbpa.2012.03.003.Peer-Reviewed Original ResearchMeSH KeywordsBiomimetic MaterialsChloridesManganeseOxidation-ReductionOxygen CompoundsPhotosynthesisConceptsOxygen-evolving complexOxomanganese complexesArtificial photosynthesisQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsArtificial photosynthetic devicesVisible-light photoexcitationInterfacial electron transferRecent X-ray dataX-ray crystallographyPhotosystem IIPhotosynthetic devicesMn catalystStructure/function relationsX-ray dataCarboxylate moietyElectron transferProton abstractionMn centersChromophoric linkersElectrostatic interactionsOEC structureCovalent attachmentS1 stateOxygen evolutionInexpensive materials