Electronic structure and optical properties of boron difluoride dibenzoylmethane F2Bdbm

Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X‐ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron β‐diketonates and d‐metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross‐sections. According to DFT calculation results, the one‐electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima. © 2015 Wiley Periodicals, Inc.

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“…Below, we discuss the results of our study of the electronic structure of 11 boron β‐diketonates using UPS (vapors) and DFT calculations.…”

Section: Methodsmentioning

confidence: 99%

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Osmushko

Vovna

Tikhonov

et al. 2015

Int J of Quantum Chemistry

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“…In F 2 B(BA), F 2 B(DBM), we observe corresponding peaks at 245 and 264 nm [15,20]. In molecules I, II, III, short wavelength bands observed at around 225 nm are probably the same types of transitions, but without contribution of the «c-c», because such structures were observed in the spectra of fluorides beta-diketonates with no benzodioxo group [17,24]. According to the calculations, the transition of the «c-c» type does not shift in the row, and contributes to the calculated spectra at about 241 nm.…”

Section: Resultsmentioning

confidence: 87%

“…3-5, dashed curves show the calculated spectra of related compounds F 2 B(AA), F 2 B(BA), [17,24]. Their comparison with the calculated spectra of I, II, III, respectively, allows to see what area of the spectrum is contributed by the transitions localized only on the benzodioxo group.…”

Section: Resultsmentioning

confidence: 95%

Excited states and absorption spectra of 2-β-diketonato-1,3,2-benzodioxaborol with aromatic substituents: Quantum-chemistry modeling

Kazachek

Svistunova

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…For the complexes studied the noticeable mixing of the orbitals of the benzene and chelate rings, which is typical of boron β-diketonates, is absent [17,23]. The interaction of the conjugated π systems of the five-and six-membered rings (compounds V-VII) results in the stabilization of the electron energies on the …”

Section: Discussionmentioning

confidence: 99%

Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates

Tikhonov

Vovna

2015

J Struct Chem

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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 βdiketonate 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.

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Electronic structure and optical properties of boron difluoride dibenzoylmethane F2Bdbm

Cited by 29 publications

References 21 publications

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Excited states and absorption spectra of 2-β-diketonato-1,3,2-benzodioxaborol with aromatic substituents: Quantum-chemistry modeling

Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates

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