2025
Drug binding disrupts chiral water structures in the DNA first hydration shell
Santiago T, Konstantinovsky D, Tremblay M, Perets E, Hammes-Schiffer S, Yan E. Drug binding disrupts chiral water structures in the DNA first hydration shell. Chemical Science 2025, 16: 6853-6861. PMID: 40110517, PMCID: PMC11917447, DOI: 10.1039/d4sc08372e.Peer-Reviewed Original ResearchHydration structureMinor grooveVibrational sum frequency generation spectroscopyNetropsin bindingSum frequency generation spectroscopyChiral SFG spectraHydrogen-bonded waterProbe changesMinor groove of DNAAdenine-thymine sequencesDNA minor grooveGroove of DNABinding to duplex DNASFG spectraCarbonyl groupIntermolecular interactionsHydration shellWater structureAmbient conditionsHydrated DNAMolecular interactionsSmall molecule drugsDuplex DNADrug bindingNetropsinWater Oxidation Catalysis by an Iridium Complex Stabilized with an N,N,O-Donor Tripodal Ligand
Luciani G, Decavoli C, Crabtree R, Brudvig G. Water Oxidation Catalysis by an Iridium Complex Stabilized with an N,N,O-Donor Tripodal Ligand. Energy & Fuels 2025, 39: 6549-6558. DOI: 10.1021/acs.energyfuels.5c00578.Peer-Reviewed Original ResearchWater oxidation catalysisWater oxidation catalystsO2 yieldIridium complexesOxidation catalysisOxide catalystsSolution speciesHighest O2 yieldNMR spectroscopic characterizationTripodal ligandTridentate NCatalytic speciesTurnover frequencyNMR spectraWater oxidationDormant speciesMolecular structureWater moleculesSpectroscopic characterizationMolecular configurationAmbient conditionsReaction rateO2 evolutionPrecatalystLigand
2024
A Resilient Platform for the Discrete Functionalization of Gold Surfaces Based on N‑Heterocyclic Carbene Self-Assembled Monolayers
Palasz J, Long Z, Meng J, Videla P, Kelly H, Lian T, Batista V, Kubiak C. A Resilient Platform for the Discrete Functionalization of Gold Surfaces Based on N‑Heterocyclic Carbene Self-Assembled Monolayers. Journal Of The American Chemical Society 2024, 146: 10489-10497. PMID: 38584354, DOI: 10.1021/jacs.3c14113.Peer-Reviewed Original ResearchN-heterocyclic carbeneSelf-assembled monolayersCalculations of vibrational spectraAu(I) complexesLigand exchange reactionFunctionalization of gold surfacesX-ray photoelectron spectroscopyDensity functional theoryExperimental spectroscopic signaturesSurface-enhanced Raman spectroscopyVibrational spectraBinding geometryFunctional theoryBinding modePhotoelectron spectroscopyExchange reactionGold surfaceOn-surfaceSpectroscopic signaturesRaman spectroscopyX-rayAmbient conditionsCarbeneSpectroscopyAcid-baseCarbocation Mechanism Revelation of Molecular Iodine-Mediated Dehydrogenative Aromatization of Substituted Cyclic Ketones to Phenols
Jin Y, Petrovic P, Huang S, Banerjee S, Nandy A, Anastas P, Lam J. Carbocation Mechanism Revelation of Molecular Iodine-Mediated Dehydrogenative Aromatization of Substituted Cyclic Ketones to Phenols. The Journal Of Organic Chemistry 2024, 89: 3226-3237. PMID: 38361498, DOI: 10.1021/acs.joc.3c02691.Peer-Reviewed Original ResearchDehydrogenative aromatizationCyclic ketonesDesorption electrospray ionization-mass spectrometryC-H bond activationElectrospray ionization-mass spectrometrySubstrate scope studyUnsaturated cyclic ketonesIonization-mass spectrometryHigh energy barrierProton nuclear magnetic resonanceMass spectrometric analysisBond activationSubstrate scopeDFT calculationsNuclear magnetic resonanceProduct selectivityPhenol etherReaction mechanismCarbocationProduct distributionSpectrometric analysisKetonesWater boiling temperatureAmbient conditionsAromatic precursorsChemically Recyclable Unnatural (1→6)-Polysaccharides from Cellulose-Derived Levoglucosenone and Dihydrolevoglucosenone
Mizukami Y, Kakehi Y, Li F, Yamamoto T, Tajima K, Isono T, Satoh T. Chemically Recyclable Unnatural (1→6)-Polysaccharides from Cellulose-Derived Levoglucosenone and Dihydrolevoglucosenone. ACS Macro Letters 2024, 13: 252-259. PMID: 38334272, DOI: 10.1021/acsmacrolett.3c00720.Peer-Reviewed Original ResearchClosed-loop chemical recyclingTransparent self-standing filmsCationic ring-opening polymerizationRing-opening polymerizationSelf-standing filmsUnnatural polysaccharidesSubstituent patternChemical spaceAcid catalystMonomer synthesisSynthetic complexesChemical synthesisPolymer materialsLevoglucosenoneThermal stabilityPolymerization kineticsChemical recyclingAmbient conditionsCellulose-derivativesAmorphous solidsDihydrolevoglucosenonePolymerizationMonomerPolymerMaterial propertiesSelecting between Ammonia and Water Oxidation: Electrochemical Oxidation of Ammonia in Water Using an Organometallic–Inorganic Hybrid Anode
Liu H, Jayworth J, Crabtree R, Brudvig G. Selecting between Ammonia and Water Oxidation: Electrochemical Oxidation of Ammonia in Water Using an Organometallic–Inorganic Hybrid Anode. ACS Catalysis 2024, 14: 2842-2846. DOI: 10.1021/acscatal.3c05899.Peer-Reviewed Original ResearchHybrid anodeWater oxidationBlue layerElectrochemical oxidation of ammoniaOxidation of ammoniaElectrochemical oxidationSurface poisoningAqueous solventAmmonia oxidationOptimal operating conditionsAqueous solutionAmbient conditionsE appOperating conditionsAnodeFormation of nitriteOxidationOptimum selectionAmmoniaSolventNitrateNanoclustersDinitrogenElectrodeEcofriendly products
2017
Structural elucidation and iron oxidation states in situ formed β‐Ca3(PO4)2/α‐Fe2O3 composites
Kumar P, Mishra S, Kannan S. Structural elucidation and iron oxidation states in situ formed β‐Ca3(PO4)2/α‐Fe2O3 composites. Journal Of The American Ceramic Society 2017, 100: 3746-3756. DOI: 10.1111/jace.14889.Peer-Reviewed Original ResearchΑ-Fe 2 O 3Oxidation statePowder X-ray diffractionX-ray photoelectron spectroscopyOccupancy of ironIron oxidation stateΑ-Fe2O3 compositesX-ray diffractionO 3Compositional ratioSoft ferromagnetic behaviorFT-IRPhotoelectron spectroscopyStructural elucidationDetailed structural analysisCa/P ratioAnalytical techniquesAmbient conditionsCalcium phosphate systemFe 3Ferromagnetic behaviorPhosphate systemStructural analysis
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