Time dependent density functional study of the absorption spectra of 1,3-benzoxazole and three substituted benzoxazole in gas phase and liquid phase

Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles

“…All in all, in this paper it reports a theoretical study of the absorption and emission spectra of four member's families of benzoxazole (parent structure and three derivative structures). Theoretical study for the 1,3-benzoxazole (parent structure) already been reported by the same author, but to ground state and absorption spectra only [9]. In this paper we extend the study to some substituted benzoxazole, not yet included in previous works, in order to obtain conclusions about the effect of substituent in the red shift of the fluorescence bands of the parent structure.…”