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Journal of Structural Chemistry

2015 year, number 3

PHOTOELECTRON SPECTRA AND ELECTRONIC STRUCTURE OF BORON DIPROPYL IMIDOYLAMIDINATES

S. A. Tikhonov, V. I. Vovna
Fareastern Federal University, Vladivostok, Russia
Keywords: electronic structure, photoelectron spectroscopyя, density functional theory, Koopmans theorem, nitrogen-containing boron complexes, imidoylamidinates, β–diketonates

Abstract

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 β-diketonate analogues, for nitrogen-containing compounds the absence of a noticeable mixing of orbitals of the ей 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.

DOI: http://dx.doi.org/10.1134/S0022476615030063