Photoelectron spectra and electronic structure of acetylacetonate and bromoacetylacetonate of boron difluoride

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

“…The XPS spectra were interpreted using the OVGF results. Earlier in our study of acetylacetonate and bromoacetylacetonate of boron difluoride, 55 we were able to show that the use of the OVGF method allows the nature of the bands in the photoelectron spectra of boron chelates to be uniquely established. In addition, for the assignment of the experimental ionization energies the Kohn-Sham (KS) orbital energies e n were employed at the level of the DFT analogue of the Koopmans theorem.…”

“…2) in the range E b < 12 eV (maxima 1 and 1′), the OVGF method was used, since the use of the DFT analogue of the Koopmans theorem does not make it possible to qualitatively describe the ionization processes from the F 2p levels. 55 For deep-lying valence orbitals, there are some difficulties in modeling cationic states, since the configurations with vacancies on these orbitals lie in the region of energies, into which satellite 2h–1p configurations with vacancies on external valence orbitals also fall, and interaction occurs between the configurations of the two types, leading to their mixing. The final states have a complex configuration composition and often cannot be interpreted as the result of ionization from a particular orbital.…”