Electronic structure and optical properties of boron difluoride naphthaloyl- and anthracenoylacetonates

Electronic structure and optical properties of boron difluoride naphthaloyl- (I) and anthracenoylacetonates (II) have been studied by the methods of photoelectron, absorption, luminescence spectroscopy as well as by quantum chemistry (DFT and TDDFT). In contrast with compound (I), the correlation of energies and types of transitions in excited states between compound (II) and anthracene molecule are ascertained. In addition, the bathochromic shift of the luminescence band maximum and decrease of luminescence quantum yield are detected. The decrease of luminescence quantum yield correlates with the reduction of C-C bond order between chelate ring and substituting group and with the decrease of the excited state lifetime. The good agreement between UV/X-ray photoelectron spectra data and Kohn-Sham orbital energies and structure confirms the reliability of the results of quantum-chemical modeling.