2022
Ultrafast Charge Relocation Dynamics in Enol–Keto Tautomerization Monitored with a Local Soft-X-ray Probe
Soley M, Videla P, Nibbering E, Batista V. Ultrafast Charge Relocation Dynamics in Enol–Keto Tautomerization Monitored with a Local Soft-X-ray Probe. The Journal Of Physical Chemistry Letters 2022, 13: 8254-8263. PMID: 36018775, PMCID: PMC9465716, DOI: 10.1021/acs.jpclett.2c02037.Peer-Reviewed Original ResearchConceptsSoft X-ray probeSoft X-ray spectroscopyFull quantum treatmentPump-probe spectroscopyUltrafast time scaleQuantum treatmentHydrogen fuel cellsNuclear dynamicsElectronic excitationEnol-keto tautomerizationPCET mechanismOxygen reductionInterplay of protonsFrontier orbitalsWater splittingCharge relocationElectron transferElectronic structure rearrangementLocal excitationTautomerization reactionImportant reactionsFuel cellsElementary stepsChemical reactionsH atoms
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