2017
Thermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten–Alkylidyne Complexes
Rudshteyn B, Vibbert H, May R, Wasserman E, Warnke I, Hopkins M, Batista V. Thermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten–Alkylidyne Complexes. ACS Catalysis 2017, 7: 6134-6143. DOI: 10.1021/acscatal.7b01636.Peer-Reviewed Original ResearchTungsten alkylidyne complexesRedox propertiesOxidation potentialGas-phase ionization energiesKey frontier orbitalsDensity functional theory levelX bond lengthsFree energy calculationsSolvation free energy differencesAlkylidyne ligandFrontier orbitalsHOMO energyFree energy differenceBond lengthsObserved linear correlationRedox potentialTheory levelEnergy calculationsIonization energyEnergy differenceComplexesStructural factorsElectrochemistryGood descriptorLinear correlation
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 IICharacterization 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