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
The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe
Prémont-Schwarz M, Xiao D, Batista V, Nibbering E. The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. The Journal Of Physical Chemistry A 2011, 115: 10511-10516. PMID: 21851092, DOI: 10.1021/jp207642k.Peer-Reviewed Original ResearchDensity functional theoryFemtosecond mid-infrared spectroscopySolvatochromic effectH stretching modeB3LYP/TZVPVibrational frequency shiftsMid-infrared spectroscopyNuclear rearrangementsFrequency shiftPerturbative approachFunctional theoryDielectric responseStretching modeDielectric probeTZVP levelTheoretical modelPhotoacidSpectroscopyTZVPStateChromophoreTheoryProbeAgreementMode