2013
Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells
Brewster TP, Konezny SJ, Sheehan SW, Martini LA, Schmuttenmaer CA, Batista VS, Crabtree RH. Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells. Inorganic Chemistry 2013, 52: 6752-6764. PMID: 23687967, DOI: 10.1021/ic4010856.Peer-Reviewed Original ResearchMeSH KeywordsColoring AgentsElectric Power SuppliesHydroxamic AcidsMolecular StructureOrganometallic CompoundsPhotochemical ProcessesSolar EnergyConceptsDye-sensitized solar cellsSolar cellsRuthenium polypyridyl dyesElectricity conversion efficiencyExhibit high efficiencyCurrent density–voltage (J–V) characteristic curvesAnchoring groupDye moleculesElectron transferMolecular adsorbatesPhotocatalytic applicationsTiO2 surfaceCell performanceSemiconductor surfacesConversion efficiencyStructure/function relationshipsFundamental insightsFuture applicationsSimilar conditionsHigh efficiencyPhotoanodeElectrolyteFunction relationshipsAdsorbatesSurfaceElectrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II. The Journal Of Physical Chemistry B 2013, 117: 6217-6226. PMID: 23570540, PMCID: PMC3753004, DOI: 10.1021/jp403321b.Peer-Reviewed Original ResearchConceptsOxomanganese complexesElectron transferOxygen-evolving complexComplexes 6Electrostatic effectsΜ-oxo bridgeDensity functional theory levelTerminal water ligandsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsContinuum electrostatic modelWater ligandsLigand substituentsOxidation midpoint potentialsOxo bridgeCalculated pKaProton transferElectrostatic interactionsTheory levelElectrostatic contributionMidpoint potentialMn oxidationElectrostatic modelFree energy
2011
Pharmaceutical formulation affects titanocene transferrin interactions
Buettner K, Snoeberger R, Batista V, Valentine A. Pharmaceutical formulation affects titanocene transferrin interactions. Dalton Transactions 2011, 40: 9580-9588. PMID: 21847473, DOI: 10.1039/c1dt10805k.Peer-Reviewed Original ResearchMeSH KeywordsAntineoplastic AgentsExcipientsHumansOrganometallic CompoundsProtein BindingThermodynamicsTransferrinConceptsTitanocene dichlorideHuman serum transferrinUV/FT-ICR mass spectrometryMolar absorptivityPH-dependent speciationDifferent molar absorptivitiesDFT calculationsSynergistic anionFluorescence quenchingPharmaceutical formulationsMass spectrometryTransfer energyAnticancer activitySerum transferrinAnticancer drugsPhase II human clinical trialsAbsorptivityNMRAnionsHuman clinical trialsDichloridePotential vehicleSpectrometryTi
2009
Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
Jakubikova E, Snoeberger R, Batista V, Martin R, Batista E. Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes. The Journal Of Physical Chemistry A 2009, 113: 12532-12540. PMID: 19594155, DOI: 10.1021/jp903966n.Peer-Reviewed Original ResearchMeSH KeywordsComputer SimulationElectronsModels, ChemicalOrganometallic CompoundsPyridinesQuantum TheoryRutheniumSurface PropertiesTitaniumConceptsInterfacial electron transferElectronic excitationBidentate modeElectron transferDye-sensitized solar cellsElectronic statesConventional dye-sensitized solar cellsDensity functional theory calculationsVisible-light photoexcitationSolar cellsStable covalent bondsElectron transfer mechanismInterfacial electron-transfer mechanismVisible light excitationFunctional theory calculationsQuantum dynamics simulationsExcited electronic statesPolypyridine complexesPhosphonate linkersAdsorbate moleculesCovalent bondsIET efficiencyTiO2 surfaceTime scalesTheory calculations
2008
Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes
McNamara WR, Snoeberger RC, Li G, Schleicher JM, Cady CW, Poyatos M, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes. Journal Of The American Chemical Society 2008, 130: 14329-14338. PMID: 18831585, DOI: 10.1021/ja805498w.Peer-Reviewed Original ResearchMeSH KeywordsComputer SimulationElectron Spin Resonance SpectroscopyElectronsHydroxybutyratesLightManganeseMembranes, ArtificialModels, ChemicalModels, MolecularMolecular StructureNanoparticlesOrganometallic CompoundsOxidation-ReductionParticle SizePentanonesPhotochemistryPorosityPyridinesSensitivity and SpecificitySpectrophotometry, UltravioletSurface PropertiesTime FactorsTitaniumWaterConceptsInterfacial electron injectionTiO2 nanoparticlesRobust functionalizationTransition metal ionsVisible light sensitizationElectron injectionInterfacial electron transferColloidal thin filmsTerpy complexesPhotocatalytic complexesOxidation chemistryEffective catalystCoupling reactionElectron transferNanoparticlesVariety of scaffoldsComplex of caPhotovoltaic devicesFunctionalizationSubpicosecond time scaleAqueous suspensionOxidative conditionsThin filmsComplexesTransient measurements
2006
Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory
Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS. Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theory. Journal Of Inorganic Biochemistry 2006, 100: 786-800. PMID: 16510187, DOI: 10.1016/j.jinorgbio.2006.01.017.Peer-Reviewed Original ResearchConceptsDFT/B3LYP levelOxomanganese complexesDFT/B3LYPB3LYP levelDensity functional theory (DFT) B3LYP levelBecke-3-LeeOxygen-evolving complexPhotosystem IISpin electronic statesInorganic coreImidazole ligandsMn complexesMu-oxoMagnetic experimental dataElectronic propertiesModest basis setsBasis setHybrid densityMechanistic studiesMn trimersComplexesMagnetic propertiesB3LYPTetramerBenchmark calculations