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
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