2021
Charge Stabilization in Axially Linked Donor – Aluminum(III) Porphyrin – Fullerene Reaction Center Models
Zarrabi N, Seetharaman S, Chaudhuri S, Holzer N, Batista V, van der Est A, D'Souza F, Poddutoori P. Charge Stabilization in Axially Linked Donor – Aluminum(III) Porphyrin – Fullerene Reaction Center Models. ECS Meeting Abstracts 2021, MA2021-01: 781-781. DOI: 10.1149/ma2021-0116781mtgabs.Peer-Reviewed Original ResearchCharge-separated stateFinal charge-separated stateReaction center modelsRedox potentialRadical pairSequential electron transferSubstitution of phenylCoordination bondsMeso positionsPentafluorophenyl groupsDonor unitsElectron transferCharge stabilizationPorphyrin planeTriad resultsC60Ground stateTrifluorophenylCovalentPorphyrinsRedoxPhenylBondsAcceptorDonors
2018
Photoexcited radical anion super-reductants for solar fuels catalysis
La Porte N, Martinez J, Chaudhuri S, Hedström S, Batista V, Wasielewski M. Photoexcited radical anion super-reductants for solar fuels catalysis. Coordination Chemistry Reviews 2018, 361: 98-119. DOI: 10.1016/j.ccr.2018.01.018.Peer-Reviewed Original ResearchMetal centerCarbon-neutral energy economyCharge-separated lifetimeSolar fuel catalysisReduction of CO2Catalytic transformationsRadical anionFuel catalysisElectron transferImportant reactionsRedox potentialActive complexGlobal energy demandExcitation wavelengthSolar spectrumCarbon dioxideLargest possible portionReactionNsRylenediimidesCatalysisEnergy economyAnionsSolar energyChromophore
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
2015
Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111)
Zeitler E, Ertem M, Pander J, Yan Y, Batista V, Bocarsly A. Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111). Journal Of The Electrochemical Society 2015, 162: h938-h944. DOI: 10.1149/2.0821514jes.Peer-Reviewed Original ResearchEquilibrium isotope effectPt surfacePyridinium reductionVoltammetric half-wave potentialElectrochemical CO2 reductionObserved redox potentialsOne-electron reductionHalf-wave potentialDeuterium substitutionPyridinium sitesElectrochemical reductionCyclic voltammogramsElectrode surfaceCathodic waveElectron transferPyridine solutionBrønsted acidsCO2 reductionRedox potentialIsotopic probesReaction mechanismPyridiniumIsotopic substitutionH atomsIsotope effectTriplet 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
2013
CHAPTER 1
Konezny S, Batista V. CHAPTER 1. Energy And Environment Series 2013, 1-36. DOI: 10.1039/9781849735445-00001.Peer-Reviewed Original ResearchMolecular adsorbatesEarth abundant transition metal complexesTransition metal complexesInverse molecular designSolar cellsNew photocatalytic materialsSolar light absorptionMetal complexesRedox propertiesSolar cell componentsChemical fuelsMolecular designPhotocatalytic materialsSolar cell assemblyNanoporous materialsRedox potentialFirst-principles calculationsCharge transportCurrent-voltage characteristicsLight absorptionPrinciples calculationsSemiconductor materialsAdsorbatesFundamental insightsMechanistic characterization
2012
Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes
Konezny S, Doherty M, Luca O, Crabtree R, Soloveichik G, Batista V. Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes. The Journal Of Physical Chemistry C 2012, 116: 6349-6356. DOI: 10.1021/jp300485t.Peer-Reviewed Original ResearchTransition metal complexesRedox potentialActive transition metal complexesThird-row transition metal complexesCyclic voltammetry measurementsDensity functional theoryNew electrocatalystsRedox propertiesRedox coupleVoltammetry measurementsWorking electrodesElectrochemical measurementsNonaqueous solventsCatalytic mechanismFunctional theorySolventComplexesInternal referenceQuantitative theoretical predictionTypical experimental errorsExperimental conditionsElectrocatalystsElectrolyteElectrodeExperimental errorTuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects
Araujo CM, Doherty MD, Konezny SJ, Luca OR, Usyatinsky A, Grade H, Lobkovsky E, Soloveichik GL, Crabtree RH, Batista VS. Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects. Dalton Transactions 2012, 41: 3562-3573. PMID: 22318461, DOI: 10.1039/c2dt12195f.Peer-Reviewed Original ResearchDFT/B3LYP calculationsCyclic voltammetry measurementsNonpolar organic solventsStrong polar solventsN-aryl substituentsElectrochemical propertiesRedox propertiesVoltammetry measurementsCobalt complexesOxidation potentialSolvent moietyLigand effectsPolar solventsOrganic solventsSolvent polarityRedox potentialB3LYP calculationsDisproportionation productsElectronic propertiesSolventSubstituentsTheoretical studyComplexesOnly oxidationOxidation
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