Timothy R. Newhouse, PhD
Professor of ChemistryCards
About
Research
Publications
2025
EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
Cuomo A, Webster J, Kelly H, Sarkar S, Shee Y, Sreekumar S, Li H, Buono F, Batista V, Newhouse T. EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions. The Journal Of Organic Chemistry 2025, 90: 14919-14930. PMID: 41070811, DOI: 10.1021/acs.joc.5c01393.Peer-Reviewed Original ResearchA Convergent Approach to Phragmalin-Type Limonoids: Total Synthesis of Thaigranatin P
Lee J, Davis S, Sheu A, Gu J, Newhouse T. A Convergent Approach to Phragmalin-Type Limonoids: Total Synthesis of Thaigranatin P. Journal Of The American Chemical Society 2025, 147: 36085-36089. PMID: 41004834, DOI: 10.1021/jacs.5c13081.Peer-Reviewed Original ResearchPreparation of Hindered Aniline CyanH and Application in the Allyl‐Ni‐Catalyzed α,β‐Dehydrogenation of Carbonyls
Bodnar A, Turlik A, Huang D, Butcher W, Lew J, Newhouse* T. Preparation of Hindered Aniline CyanH and Application in the Allyl‐Ni‐Catalyzed α,β‐Dehydrogenation of Carbonyls. 2025, 1-26. DOI: 10.1002/0471264229.os098.14.Peer-Reviewed Original ResearchComputational Rational Design of Bridgehead Nitrogen Heterocyclic Azobenzene Photoswitches
Pupavac D, Nikolić A, Webster J, Curtis T, And̵elković B, Newhouse T, Opsenica I. Computational Rational Design of Bridgehead Nitrogen Heterocyclic Azobenzene Photoswitches. The Journal Of Organic Chemistry 2025, 90: 7081-7091. PMID: 40371946, DOI: 10.1021/acs.joc.5c00731.Peer-Reviewed Original ResearchPyrazolo[1,5-a ]pyrimidinesAzobenzene photoswitchLibrary of compoundsPhenyl ringPhotochromic propertiesMolecular photoswitchesPhotochemical propertiesMolecular designSubstitution patternPhotoswitching propertiesOrganic chemistryAzobenzeneSmall libraryPhotoswitchingIn silico evaluationMaterials scienceNovel classSynthesisCompoundsSpectral propertiesHeteroarylHeteroaromaticsPhenylComputational approachPropertiesA highly selective ESIPT-mechanism-based, ratiometric fluorescent sensor for zinc ions
Jović M, Marković O, Newhouse T, Opsenica I, Selaković Ž. A highly selective ESIPT-mechanism-based, ratiometric fluorescent sensor for zinc ions. Dyes And Pigments 2025, 234: 112547. DOI: 10.1016/j.dyepig.2024.112547.Peer-Reviewed Original ResearchExcited-state intramolecular proton transferRatiometric fluorescent sensorFluorescent sensorRatiometric responses to Zn2Tetramic acidsIntramolecular proton transferPolar aprotic solventsBlue-shifted emission maximumResponse to Zn2Low detection limitEfficient fluorescent probeBind metal ionsAprotic solventsProton transferNMR studiesRatiometric sensingEmission bandsMetal ionsEmission maximumDetection limitStructural motifsUV lampZinc ionsStructural modificationsFluorescent probe
2024
α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds
Sun Y, Newhouse T. α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds. Angewandte Chemie 2024, 136 DOI: 10.1002/ange.202411859.Peer-Reviewed Original ResearchAllyl methyl carbonateDeuterium incorporation studiesOrganozinc intermediatesMethyl carbonateReaction sequencePhosphorus-containing compoundsSide productsPhosphorus groupsReaction optimizationReactionSulfurDiverse array of substratesArray of substratesDiastereoselectivitiesSubstrateDeuteriumFormationIntermediateCompoundsα,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds
Sun Y, Newhouse T. α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds. Angewandte Chemie International Edition 2024, 63: e202411859. PMID: 39264684, DOI: 10.1002/anie.202411859.Peer-Reviewed Original ResearchAllyl methyl carbonateDeuterium incorporation studiesOrganozinc intermediatesMethyl carbonateReaction sequencePhosphorus-containing compoundsSide productsPhosphorus groupsReaction optimizationReactionSulfurDiverse array of substratesArray of substratesDiastereoselectivitiesSubstrateDeuteriumFormationIntermediateCompoundsSite-specific template generative approach for retrosynthetic planning
Shee Y, Li H, Zhang P, Nikolic A, Lu W, Kelly H, Manee V, Sreekumar S, Buono F, Song J, Newhouse T, Batista V. Site-specific template generative approach for retrosynthetic planning. Nature Communications 2024, 15: 7818. PMID: 39251606, PMCID: PMC11385523, DOI: 10.1038/s41467-024-52048-4.Peer-Reviewed Original ResearchComplexity of chemical spaceRetrosynthetic planningGenerative machine learning methodsChemical spaceTarget compoundsChemical transformationsChemical synthesisReaction templatesSynthetic pathwaySmall moleculesGenerative machine learningMoleculesReactionMachine learning methodsSynthesisUser selectionSynthonsLearning methodsMachine learningGeneration approachReactantsRetrosynthesisInterconversionCompoundsAccessing 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, PMCID: PMC12439123, 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 effectsDeprotonationAlkenesIsomerizationMoleculesSynthesis