2021
Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization?
Yang KR, Lakshmi KV, Brudvig GW, Batista VS. Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization? Journal Of The American Chemical Society 2021, 143: 8324-8332. PMID: 34029102, DOI: 10.1021/jacs.1c00633.Peer-Reviewed Original ResearchLow-barrier hydrogen bondExtended X-ray absorption fine structureWater-derived ligandsQuantum delocalizationOxygen-evolving complexTetranuclear manganese-calcium-oxo clusterTwo-dimensional hyperfine sublevel correlation spectroscopyHydrogen bondsQuantum mechanics/molecular mechanics calculationsHyperfine sublevel correlation spectroscopyX-ray absorption fine structurePhotosystem IIModel catalytic systemsIsotropic proton hyperfine coupling constantsProton hyperfine coupling constantsZero-point energyMolecular mechanics calculationsAbsorption fine structureD1-D61Hyperfine coupling constantsKok cycleCatalytic systemLow overpotentialMechanics calculationsS2 transition
2013
Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR
Luca OR, Konezny SJ, Paulson EK, Habib F, Luthy KM, Murugesu M, Crabtree RH, Batista VS. Study of an S = 1 Ni II pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1 H NMR. Dalton Transactions 2013, 42: 8802-8807. PMID: 23640289, DOI: 10.1039/c3dt50528f.Peer-Reviewed Original ResearchChemical shiftsTridentate NNN ligandMetal complexesNNN ligandCatalytic applicationsLow overpotentialH NMRAppropriate ligandDFT methodologyAnalogue complexesT1 relaxation rateUnambiguous assignmentHydrogen productionProton environmentNMRH2 productionComplexesLigandsMagnetic susceptibilityRelaxation rateElectrocatalystsOverpotentialReactivityTemperature dependencePrecursorsFunctional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111)
Ertem M, Konezny S, Araujo C, Batista V. Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111). The Journal Of Physical Chemistry Letters 2013, 4: 745-748. PMID: 26281929, DOI: 10.1021/jz400183z.Peer-Reviewed Original Research
2012
A tridentate Ni pincer for aqueous electrocatalytic hydrogen production
Luca O, Konezny S, Blakemore J, Colosi D, Saha S, Brudvig G, Batista V, Crabtree R. A tridentate Ni pincer for aqueous electrocatalytic hydrogen production. New Journal Of Chemistry 2012, 36: 1149-1152. DOI: 10.1039/c2nj20912h.Peer-Reviewed Original Research