Electronic structure, spectra and photophysical properties of N-triazinylderivatives of 1-aminopyrene. Semi-empirical theoretical study

Abstract The geometry and excited state characteristics of five N -triazinyl derivatives of 1-aminopyrene were calculated using AM1, CNDO/S and ZINDO/S methods. For the optimized structures of the studied molecules, L b , L a and B b transitions (localized on the amino pyrene moiety) were found, as well as charge-transfer states characterized by a charge transfer from the amino pyrene to the triazinyl ring. The energy of such strongly polar charge-transfer states depends on the chemical structure of the compound and on the solvent polarity. The relationships among each charge-transfer-to-emitting state energy gap, solvent polarity and fluorescence quantum yield of the studied compounds are discussed.