Photoelectron spectra and electronic structure of boron acetylacetonates with organic substituents
Based on experimental data and theoretical results obtained by photoelectron spectroscopy and density functional theory, the electronic structure of the valence levels of boron diethyl acetylacetonate (C2H5)2BAA, boron diphenyl acetylacetonate (C6H5)2BAA, and 1,2-phenylene dioxyboron acetylacetonate C6H4O2BAA is examined. For the compounds studied, in contrast to F2BAA, a significant mixing of the π3 MO of the chelate ring with the orbitals localized on the boron atom, as well as on the (C2H5)2, and (C6H5)2 fragments, is revealed. The C6H4O2BAA complex is demonstrated to have MOs mainly localized on the oxygen atoms of the C6H4O2 fragment. It is shown that the calculated results closely reproduce the experimental sequences of energy levels and the energy intervals between the ionized states of the complex.