2023
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning
Kapuścińska K, Dukała Z, Doha M, Ansari E, Wang J, Brudvig G, Brooks B, Amin M. Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning. Journal Of Chemical Information And Modeling 2023, 64: 2586-2593. PMID: 38054243, DOI: 10.1021/acs.jcim.3c01564.Peer-Reviewed Original ResearchOxidation stateMetal ionsActive siteCambridge Crystallographic Data CentreMetal oxidation stateElectron transfer reactionsStandard reduction potentialLower oxidation statesX-ray crystallographyCoordination chemistryCryogenic electron microscopyMetal clustersTransfer reactionsReaction mechanismReduction potentialXFEL crystallographyMetalloproteinsAppropriate experimental conditionsSmall moleculesCrystallographySmall compoundsSpecific reactionElectron microscopyRemarkable efficiencyMetals
2017
Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O‐Donor Organic Ligand
Sharninghausen L, Sinha S, Shopov D, Mercado B, Balcells D, Brudvig G, Crabtree R. Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O‐Donor Organic Ligand. Angewandte Chemie 2017, 129: 13227-13231. DOI: 10.1002/ange.201707593.Peer-Reviewed Original ResearchCoordination complexesO-donor organic ligandsMononuclear coordination complexesO-donor environmentMetal-centered oxidationX-ray crystallographyOrganic ligandsDonor strengthAlkoxide groupsDFT calculationsD orbitalsUnprecedented stabilityComplexesLigandsOxidationIR-VIsomersXPSCrystallographyV complexSynthesisCharacterizationStabilityCalculationsDegradationSynthesis of pyridine-alkoxide ligands for formation of polynuclear complexes
Shopov D, Sharninghausen L, Sinha S, Borowski J, Mercado B, Brudvig G, Crabtree R. Synthesis of pyridine-alkoxide ligands for formation of polynuclear complexes. New Journal Of Chemistry 2017, 41: 6709-6719. DOI: 10.1039/c7nj01845b.Peer-Reviewed Original ResearchO-donor ligandsPolynuclear complexesFirst-row transition metalsPyridine-alkoxide ligandsInexpensive starting materialsOne-step synthesisX-ray crystallographyPolynuclear clustersTransition metalsStarting materialScalable procedureGeneral formulaLigandsEffective bindingLarge-scale productionLigand 2Chelation powerComplexesSynthesisDenticityCluster formationDeprotonationFormationCrystallographyChromatography
2014
Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis
Rivalta I, Brudvig G, Batista V. Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis. 2014, 1-14. DOI: 10.1002/9781118698648.ch1.Peer-Reviewed Original ResearchOxygen-evolving complexBiomimetic oxomanganese complexesOxomanganese complexesDensity functional theoryQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsHigh-resolution spectroscopyPhotosystem IIStructure of PSIIX-ray absorption fine structure spectraX-ray radiationExtended X-ray absorption fine structure (EXAFS) spectraProteinaceous side chainsWater oxidation catalysisArtificial photosynthetic devicesFine structure spectraO bond formationWater splitting mechanismX-ray crystallographyOxomanganese clusterResolution spectroscopyX-ray diffraction dataSemiconductor surfacesOxidation catalysisPhotosynthetic devicesX-ray model
2011
An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation Catalyst
Brewster T, Blakemore J, Schley N, Incarvito C, Hazari N, Brudvig G, Crabtree R. An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation Catalyst. Organometallics 2011, 30: 965-973. DOI: 10.1021/om101016s.Peer-Reviewed Original ResearchWater oxidation catalystsOne-electron stepsX-ray crystallographyWingtip groupsElectrochemical characterizationLigand environmentElectrochemical behaviorOxidation stateEPR spectroscopyNew compoundsCatalystRhombic symmetryCompoundsΚ2 CC donorsPrecatalystNHCChelatesCrystallographySpectroscopyLigandsCatalyticPrecursorsCharacterizationWater
2005
General Synthesis of Di-μ-oxo Dimanganese Complexes as Functional Models for the Oxygen Evolving Complex of Photosystem II
Chen H, Tagore R, Das S, Incarvito C, Faller J, Crabtree R, Brudvig G. General Synthesis of Di-μ-oxo Dimanganese Complexes as Functional Models for the Oxygen Evolving Complex of Photosystem II. Inorganic Chemistry 2005, 44: 7661-7670. PMID: 16212393, DOI: 10.1021/ic0509940.Peer-Reviewed Original ResearchConceptsDimanganese complexesCatalytic activitySeries of complexesGeneral preparative methodUV-visible spectroscopyElectrospray mass spectrometryOxygen-Evolving ComplexX-ray crystallographyPhotosystem IIParent complexEPR spectroscopyOxygen-evolving activityGeneral synthesisPreparative methodLigand librariesMass spectrometryHigh product purityComplexesMn dimersSpectroscopyProduct purityPrecursorsTerpyCrystallographyOxo