Accessing Z‐Enynes via Cobalt‐Catalyzed Propargylic Dehydrogenation
Bodnar A, Newhouse T. Accessing Z‐Enynes via Cobalt‐Catalyzed Propargylic Dehydrogenation. Angewandte Chemie International Edition 2024, 63: e202402638. PMID: 38591826, DOI: 10.1002/anie.202402638.Peer-Reviewed Original ResearchKinetic isotope effectsZ-alkenesZ-selectivityCobalt-catalyzedPropargylic positionE-alkenesIsomerization experimentsZ-enyneOrganic synthesisThermodynamic preferenceSubstituted moleculesIsotope effectDehydrogenationRate limiting stepOxide systemsLimiting stepKinetic effectsDeprotonationAlkenesIsomerizationMoleculesSynthesisAccessing Z‐Enynes via Cobalt‐Catalyzed Propargylic Dehydrogenation
Bodnar A, Newhouse T. Accessing Z‐Enynes via Cobalt‐Catalyzed Propargylic Dehydrogenation. Angewandte Chemie 2024, 136 DOI: 10.1002/ange.202402638.Peer-Reviewed Original ResearchKinetic isotope effectsZ-alkenesZ-selectivityCobalt-catalyzedPropargylic positionE-alkenesIsomerization experimentsZ-enyneOrganic synthesisThermodynamic preferenceSubstituted moleculesIsotope effectDehydrogenationRate limiting stepOxide systemsLimiting stepKinetic effectsDeprotonationAlkenesIsomerizationMoleculesSynthesisLigand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction
Kelly H, Sreekumar S, Manee V, Cuomo A, Newhouse T, Batista V, Buono F. Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction. ACS Catalysis 2024, 14: 5027-5038. DOI: 10.1021/acscatal.3c06230.Peer-Reviewed Original ResearchPd-catalyzed Negishi cross-coupling reactionsC-C bond-forming reactionsNegishi cross-coupling reactionsP-chiral monophosphorus ligandsCross-coupling reactionsP-stacking interactionsBond-forming reactionsElectronic descriptorsNegishi reactionMonophosphorus ligandsCatalytic systemChemical spaceEnantioselectivityChemical understandingLigandReactionSelective inversionDescriptorsRidge regressionStericallyChemicalPrincipal component analysisMechanistic knowledgeRidge regression modelElectronComprehensive Mechanistic Analysis of Palladium- and Nickel-Catalyzed α,β-Dehydrogenation of Carbonyls via Organozinc Intermediates
Bodnar A, Szewczyk S, Sun Y, Chen Y, Huang A, Newhouse T. Comprehensive Mechanistic Analysis of Palladium- and Nickel-Catalyzed α,β-Dehydrogenation of Carbonyls via Organozinc Intermediates. The Journal Of Organic Chemistry 2024, 89: 3123-3132. PMID: 38377547, PMCID: PMC11000628, DOI: 10.1021/acs.joc.3c02572.Peer-Reviewed Original ResearchOrganozinc intermediatesOrganic synthesisC-C bond formationElectron-withdrawing groupsReactivity of PdAdjacent electron‐withdrawing groupConversion of alkanesAnalysis of palladiumNickel catalysisDFT calculationsKIE experimentsStoichiometric reactionBond formationReaction typesSmall moleculesComprehensive mechanistic analysisPalladiumDegree of unsaturationCentral transformationEfficient strategyIntermediateRate studiesReactionSynthesisPd