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 II