2015
Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects
Khan S, Yang K, Ertem M, Batista V, Brudvig G. Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects. ACS Catalysis 2015, 5: 7104-7113. DOI: 10.1021/acscatal.5b01976.Peer-Reviewed Original ResearchBiomimetic oxomanganese complexesO2 evolutionOxomanganese complexesElusive reaction intermediatesKinetic oxygen isotope effectO2-evolving complexPhotosystem IIFirst bindsTurnover conditionsPrevious kinetic studiesComplexesOxygen evolutionComplete mechanismEvolutionMechanismSpeciesBindsStrong evidenceIntermediatesTurnoverHighest barrier stepKinetic isotope effectsTriplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer
Rivalta I, Yang K, Brudvig G, Batista V. Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer. ACS Catalysis 2015, 5: 2384-2390. DOI: 10.1021/acscatal.5b00048.Peer-Reviewed Original ResearchOxomanganese complexesTriplet oxygenOxygen evolutionWater splittingCatalytic oxygen evolutionO bond formationBiomimetic oxomanganese complexesNucleophilic water moleculeUnderlying reaction mechanismGreen plant chloroplastsPhotosynthetic oxygen evolutionWater ligandsCarboxylate ligandsInorganic coreMn complexesSuperoxo speciesNoninnocent roleCarboxylate groupsWater moleculesSubstrate waterBond formationSynthetic complexesCarboxylate buffersNucleophilic attackRedox potential
2014
Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis
Rivalta I, Brudvig G, Batista V. Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis. 2014, 1-14. DOI: 10.1002/9781118698648.ch1.Peer-Reviewed Original ResearchOxygen-evolving complexBiomimetic oxomanganese complexesOxomanganese complexesDensity functional theoryQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsHigh-resolution spectroscopyPhotosystem IIStructure of PSIIX-ray absorption fine structure spectraX-ray radiationExtended X-ray absorption fine structure (EXAFS) spectraProteinaceous side chainsWater oxidation catalysisArtificial photosynthetic devicesFine structure spectraO bond formationWater splitting mechanismX-ray crystallographyOxomanganese clusterResolution spectroscopyX-ray diffraction dataSemiconductor surfacesOxidation catalysisPhotosynthetic devicesX-ray model
2013
Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications
Rivalta I, Brudvig G, Batista V. Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications. ACS Symposium Series 2013, 1133: 203-215. DOI: 10.1021/bk-2013-1133.ch011.Peer-Reviewed Original Research