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
2011
Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media
Xiao D, Prémont-Schwarz M, Nibbering E, Batista V. Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media. The Journal Of Physical Chemistry A 2011, 116: 2775-2790. PMID: 22044113, DOI: 10.1021/jp208426v.Peer-Reviewed Original ResearchElectronic excitationFrequency shiftVibrational frequency shiftsMid-infrared pump-probe spectroscopyPerturbative treatmentPump-probe spectroscopyDielectric responseDensity functional theory levelB3LYP/TZVPVibrational motionSolvent-induced frequency shiftsDielectric mediumLow dielectric mediumTheoretical modelingSolvatochromic shiftsTheory levelExcitationNaphthol chromophoreNonpolar/Solvatochromic effectTime scalesTheoretical valuesPolar solventsShiftOH