Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates

The electronic structure of seven boron dipropyl imidoylamidinates is studied by ultraviolet photoelectron spectroscopy and density functional theory. The effect of different substituents at carbon and nitrogen atoms of the chelate ring on the nature and sequence of electronic levels is determined. Unlike their beta-diketonate analogues, for nitrogen-containing compounds the absence of a noticeable mixing of orbitals of the eD(1) benzene and chelate rings is revealed. It is shown that in the energy range up to 10 eV the calculated results corrected for the Koopmans defect reproduce well the energy ranges between the ionized states of the complexes.