Vibronic structure of absorption spectrum of 2,5-di-(2-benzoxazolyl)phenol
DOI:
https://doi.org/10.15421/332324Keywords:
excited state intramolecular proton transfer, absorption, density functional theory, electronic and vibrational statesAbstract
Vibronic structure of the absorption spectrum of 2,5-di-(2-benzoxazolyl)phenol is calculated using the Franck-Condon approximation and harmonic model for vibrations. 2,5-di-(2-benzoxazolyl)phenol is an organic compound that exhibits excited-state intramolecular proton transfer. It is found that the use of normal modes and values of energy of the electronic states calculated with the B3LYP density functional provides good agreement with the experimental spectrum in terms of the position of intense bands. The largest intensity of vibronic transitions is found for deformation vibrations changing the distance between the oxygen and nitrogen atoms of the hydrogen bond, a deformation vibration of the phenol ring, stretching vibrations of the benzoxazole moieties.
