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