2025
Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor
Yu G, Wang X, Luo Y, Li G, Ding R, Shi R, Huo X, Yang Y. Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor. Journal Of Chemical Information And Modeling 2025, 65: 312-325. PMID: 39744764, DOI: 10.1021/acs.jcim.4c02120.Peer-Reviewed Original ResearchConceptsAllylic substitutionReaction outcomeDensity functional theory calculationsAllylic substitution reactionsPredictions of reaction outcomesFunctional theory calculationsOrganic synthesis fieldSubstitution reactionMachine learningCatalyst optimizationTheory calculationsReaction mechanismMolecular propertiesSynthesis fieldAtomic levelAllylationGraph matching algorithmReactionExtract essential informationAtomic featuresMainstream descriptorsMatching algorithmSubstrate combinationsAutomatic extractionDescriptors
2019
Synthesis of Homoallylic Alcohols with Acyclic Quaternary Centers through CoIII‐Catalyzed Three‐Component C−H Bond Addition to Internally Substituted Dienes and Carbonyls
Dongbang S, Shen Z, Ellman J. Synthesis of Homoallylic Alcohols with Acyclic Quaternary Centers through CoIII‐Catalyzed Three‐Component C−H Bond Addition to Internally Substituted Dienes and Carbonyls. Angewandte Chemie 2019, 131: 12720-12724. DOI: 10.1002/ange.201906633.Peer-Reviewed Original ResearchAcyclic Quaternary CentersRelative stereochemistryHomoallylic alcoholsQuaternary centerThree-component strategyBond activationΣ-bondBond additionStereogenic centersCo IIIHigh diastereoselectivityDieneSequential additionThree-componentStereochemistrySubstrate combinationsAlcoholCarbonylAldehydesBondsKetonesDiastereoselectivitySynthesisReactionSynthesis of Homoallylic Alcohols with Acyclic Quaternary Centers through CoIII‐Catalyzed Three‐Component C−H Bond Addition to Internally Substituted Dienes and Carbonyls
Dongbang S, Shen Z, Ellman J. Synthesis of Homoallylic Alcohols with Acyclic Quaternary Centers through CoIII‐Catalyzed Three‐Component C−H Bond Addition to Internally Substituted Dienes and Carbonyls. Angewandte Chemie International Edition 2019, 58: 12590-12594. PMID: 31310435, PMCID: PMC6713593, DOI: 10.1002/anie.201906633.Peer-Reviewed Original ResearchConceptsAcyclic Quaternary CentersRelative stereochemistryHomoallylic alcoholsQuaternary centerH bond activationThree-component strategyBond activationBond additionΣ-bondEfficient COStereogenic centersHigh diastereoselectivitySequential additionDieneThree-componentStereochemistrySubstrate combinationsAlcoholAldehydesCarbonylBondsKetonesDiastereoselectivitySynthesisCO
2002
The Preparation and Utility of Bis(sulfinyl)imidoamidine Ligands for the Copper-Catalyzed Diels−Alder Reaction
Owens TD, Souers AJ, Ellman JA. The Preparation and Utility of Bis(sulfinyl)imidoamidine Ligands for the Copper-Catalyzed Diels−Alder Reaction. The Journal Of Organic Chemistry 2002, 68: 3-10. PMID: 12515453, DOI: 10.1021/jo020524c.Peer-Reviewed Original ResearchMetal-ligand complexesCatalyzed Diels-Alder reactionDiels-Alder reactionLigand frameworkAsymmetric catalystsAsymmetric catalysisCopper-CatalyzedModular synthesisImine functionalityCatalytic activityDiastereoselective reactionsDiene substratesEffect of substitutionSynthetic sequenceLigandsStructural dataReactionNovel classPreparationSubstrate combinationsCatalystCatalysisEnantioDienophilesSynthesis
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