2021
Proton exit pathways surrounding the oxygen evolving complex of photosystem II
Kaur D, Zhang Y, Reiss KM, Mandal M, Brudvig GW, Batista VS, Gunner MR. Proton exit pathways surrounding the oxygen evolving complex of photosystem II. Biochimica Et Biophysica Acta (BBA) - Bioenergetics 2021, 1862: 148446. PMID: 33964279, DOI: 10.1016/j.bbabio.2021.148446.Peer-Reviewed Original ResearchConceptsOxygen-Evolving ComplexMulti-Conformation Continuum ElectrostaticsWater-filled channelsMolecular dynamicsSubstrate water moleculesHydrogen bond network analysisProton exit pathwayPhotosynthetic electron transfer chainProton transfer pathPhotosystem IISimilar free energiesInorganic coreWater chainWater moleculesAqueous surfaceElectron transfer chainContinuum electrostaticsProduct oxygenFree energyTransfer chainLarge channelsLikely exitTransfer pathLumenal sideComplexes
2019
Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X
Martinez J, La Porte N, Chaudhuri S, Sinopoli A, Bae Y, Sohail M, Batista V, Wasielewski M. Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X. The Journal Of Physical Chemistry C 2019, 123: 10178-10190. DOI: 10.1021/acs.jpcc.8b12264.Peer-Reviewed Original ResearchNaphthalenediimide radical anionElectron transfer rateElectronic couplingRadical anionX-ray structural studiesAppropriate reference moleculesReaction free energyPhotocatalytic CO2 reductionFree energy changeArtificial photosynthesisNDI chromophoresElectron transferMid-IR spectroscopyCatalyst resultsUV/Constitutional isomersPhotocatalytic reductionCO2 reductionReference moleculeStructural studiesFree energyEnergy changeFirst intermediateAnionsTransfer rate
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
2010
Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
Wang T, Brudvig GW, Batista VS. Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands. Journal Of Chemical Theory And Computation 2010, 6: 2395-2401. PMID: 20827389, PMCID: PMC2935188, DOI: 10.1021/ct1002658.Peer-Reviewed Original ResearchTerminal water ligandsWater ligandsOxomanganese complexesElectron transferRedox potentialProton Coupled Electron TransferWater oxidation catalystsCyclic voltammogram measurementsLewis base moietyOxidation of waterFree energy calculationsInorganic coreOxidation potentialOxidation statePrimary oxidantOxidation catalystMn centersBase moietyEnergy calculationsBiomimetic modelLigandsAnalogous conversionOxidationFree energyPhotosystem II