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

Abstract

Time dependent density functional Theory (TD-DFT) calculations were performed on 1,3- benzoxazole and three substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) base set. The geometry of the S0 and S1 singlet ground and excited states were optimized in the gas phase, toluene and methanol, and the vertical (π→π*) absorption and emission largest wavelength transitions were determined. Tree benzoxazoles substituted were studied and good agreement with experimentwas found in all cases. © Sociedad Española de Óptica.