Abstract: Using INDO series methods, a theoretical study of rotational tautomerization and protontransfer reaction of 2-(2'-hydroxyphenyl)-benzoxazole have been done. The potential energy surface, barrier, transition state have been obtained, and we assign the absorption and fluorescence spectra of related compounds theoretically. All calculated results are in good agreement with experiments. Then the mechanism of photo-chemical reaction and the possibility of applications are discussed.

Key words: 2-(2-Hydroxyphenyl)-benzoxazole, Proton-transfer reaction, Rotational tautomerization