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 error