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

摘要

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) baseset. The geometry of the S0 and S1 singlet ground and excited states were optimized in the gas phase,toluene and methanol, and the vertical (?? → ???) absorption and emission largest wavelengthtransitions were determined. Tree benzoxazoles substituted were studied and good agreement withexperiment was found in all cases.