Vibronic spectrum of 2-(2'-hydroxyphenyl)benzoxazole
DOI:
https://doi.org/10.15421/332124Keywords:
excited state intramolecular proton transfer, absorption, density functional theory, electronic and vibrational statesAbstract
UV-vis absorption spectrum of 2-(2'-hydroxyphenyl)benzoxazole is calculated for the transitions to the first and second excited states using the Franck-Condon approximation and harmonic model for vibrations. The largest intensity of vibronic transitions to the first electronic state is found for an in-plane deformation mode that changes mutual position of the benzoxazole and phenyl fragments; for the stretching vibration involving the aromatic rings and the bond linking the benzoxazole and phenyl moieties. For the second electronic state the vibrations are the deformation modes of oxazole and phenyl rings, stretching vibrations involving the bonds of the nitrogen atom and the bond linking the benzoxazole and phenyl moieties.
