Nature of electronic transitions in absorption spectra of phenyl derivatives of 1,3,4-sym-triazole

Abstract

The electronic absorption spectra of 1,3,4-sym-triazole and its monophenyl, diphenyl, and triphenyl derivatives have been calculated in the π-electron approximation by the PPP CI method. On the basis of special quantumchemical excitation indexes, transitions can be classified as either local or overall-molecular. For the latter, the dependence of properties on the structure of the π-system was investigated.