Photoelectron spectra and electronic structure of boron difluoride β-diketonates with aromatic substituents

Abstract

The electronic structure of boron difluoride chelate complexes of the acetyl acetonate type containing 4-biphenylene, 2-fluorene and 4-trans-stilbene as β-substituents is studied by means of photoelectron spectroscopy and quantum chemistry in the DFT approximation. It is established that the substituents affect the nature and sequence of the spectral bands. It is shown that calculation results corrected to the value of the Koopmans defect reproduce quite well the energy intervals between ionized states of complexes.