Photoelectron spectra and electron structure of boron difluoride ethyl acetonate, boron difluoride benzoyl acetonate, and its derivatives

Abstract

The electron structure of boron fluoride acetyl acetonate F2B(OCCH3)2CH, boron fluoride benzoylacetonate, and two its derivatives is investigated by ultraviolet electron spectroscopy and quantum chemistry in an approximation of the all-electron density functional theory. Sequences and preferential localization of the π levels of conjugated cycles are established, and the violation of coplanarity of the cycles in the presence of the methyl group in the ortho site of the substituent is shown. It is concluded that the values of the ionization energy and the calculated data indicate a sequential increase in the contribution of π orbitals of the benzoic cycle in the UOMO (upper occupied molecular orbital) upon substituting CH3 groups for hydrogen atoms.