PHOTOELECTRON SPECTRA AND ELECTRONIC STRUCTURE OF AZA-BORON-DIPYRIDOMETHENE DERIVATIVES
S. A. Tikhonov1, V. I. Vovna1, A. V. Borisenko2
1Far Eastern Federal University, Vladivostok, Russia
2Russian Customs Academy, Vladivostok, Russia
Keywords: электронная структура, фотоэлектронная спектроскопия, теория функционала плотности, хелаты, комплексы бора, аза-бор-дипиридометен, electronic structure, photoelectron spectroscopy, density functional theory, chelates, boron complexes, aza-boron dipyrido methylene
Abstract
The electronic structure of three aza-boron-dipyridomethene derivatives containing different hydrocarbon groups at the boron atom is studied by ultraviolet photoelectron spectroscopy and calculations at the density functional theory level. According to the experimental and theoretical data, the higher occupied molecular orbitals of anthracene, acridine, and the studied complexes are of the same character. For the three studied compounds, the effect of alkyl and phenyl substituents on the electronic structure is determined. The parameters of the electronic structure of aza-boron-dipyridomethene (phenyl groups at the boron atom) and its b-diketonate analogue are compared. It is shown that in an energy range up to 11 eV the calculated results correlate with the ultraviolet photoelectron spectra.
|
