Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory
Wang T, Brudvig G, Batista VS. Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory. Journal Of Chemical Theory And Computation 2010, 6: 755-760. PMID: 20607115, PMCID: PMC2896228, DOI: 10.1021/ct900615b.Peer-Reviewed Original ResearchOxygen-evolving complexDensity functional theoryRedox processesElectron transferOEC of PSIIRedox potentialProton Coupled Electron TransferSolution magnetic susceptibilityCyclic voltammogram measurementsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsDFT-B3LYP levelBecke-3-LeeFree energy calculationsContinuum solvation modelOxomanganese complexesWater ligandsWater oxidationIR spectroscopyOxo bridgeOxidation stateB3LYP levelDi-muSolvation model