2013
Photoinduced Proton Coupled Electron Transfer in 2‑(2′-Hydroxyphenyl)-Benzothiazole
Luber S, Adamczyk K, Nibbering E, Batista V. Photoinduced Proton Coupled Electron Transfer in 2‑(2′-Hydroxyphenyl)-Benzothiazole. The Journal Of Physical Chemistry A 2013, 117: 5269-5279. PMID: 23718689, DOI: 10.1021/jp403342w.Peer-Reviewed Original ResearchExcited-state intramolecular proton transferElectron transferState intramolecular proton transferTime-dependent density functional theoryQuantum chemical modelingIR-probe spectroscopyIntramolecular proton transferConjugated double bondsDensity functional theoryEnol-keto tautomerizationPhotoinduced ProtonBenzothiazole ringNonpolar solventsProton transferChemical modelingMid-infrared spectroscopyMolecular chromophoresMarker modesPrototypical moleculeDouble bondElectronic changesIsomerization dynamicsElectronic chargeFunctional theoryBenzothiazole
2011
Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution
Mohammed O, Luber S, Batista V, Nibbering E. Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution. The Journal Of Physical Chemistry A 2011, 115: 7550-7558. PMID: 21604716, DOI: 10.1021/jp202277t.Peer-Reviewed Original ResearchExcited-state intramolecular hydrogen transferKeto tautomerReaction pathwaysEnol tautomerQuantum chemical calculationsIntramolecular hydrogen transferStable enol tautomerInternal conversion pathwaysChemical calculationsAcetonitrile solutionElectronic ground stateGround state recoveryBenzothiazole unitHBT moleculesExcited enolNonpolar solventsHydrogen transferC bondIntramolecular twistingTautomersFemtosecond time scaleUltrafast branchingEnolConversion pathwaysAngle θ