Photoelectron spectra and electronic structure of some spiroborate complexes

Vovna, V. I.; Tikhonov, Sergey A.; L’vov, I. B.; Osmushko, Ivan S.; Svistunova, I. V.; Shcheka, O. L.

doi:10.1016/j.elspec.2014.08.009

Cited by 21 publications

(6 citation statements)

References 13 publications

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“…Therefore, the calculated energies of the KS MOs reproduce the sequences of orbital IE values and the energy intervals between the electronic levels of boron complexes within an accuracy of 0.1 eV. For the deeper MOs of β‐diketonates with organic groups attached to the boron atom, the IE values have been estimated with an accuracy of 0.1 eV based on the ε i and δ i values …”

Section: Methodsmentioning

confidence: 92%

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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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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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Section: Methodsmentioning

confidence: 92%

“…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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“…The hybrid three-parameter functional B3LYP is successfully used for DFT calculations of boron complexes. − In our review it was shown that the hybrid B3LYP functional − gives good results for investigation of the electronic structure of boron complexes by XPS. On the basis of the use of the B3LYP functional in our previous studies, ,− we also used it in this work. This allows excluding an influence of the functional type on the electronic effects of substitution.…”

Section: Experimental and Calculation Methodsmentioning

confidence: 99%

“…Previously, we published results on research of boron difluoride dibenzoylmethanate, BF 2 Dbm, and boron 1,2-dioxiphenylene, BPheO 2 Dbm, using ultraviolet photoelectron spectroscopy (UPS), XPS, and DFT. As we showed in refs − , the DFT and TDDFT approaches make it possible to calculate energies of the electron levels and excited states of β-diketonate boron complexes with a good accuracy, which is a theoretical basis for unambiguous interpretation of the XPS and absorption spectra and for analysis of electronic effects of substitution for a number of BF 2 Dbm derivatives.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

et al. 2016

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Electronic structure and optical properties of boron difluoride dibenzoylmethanate BF2Dbm and its four derivatives were studied using X-ray photoelectron spectroscopy, absorption and luminescence spectroscopy, and quantum chemistry (DFT and TDDFT). In a series of the studied compounds, the relationship of molecular design and optical properties has been revealed. At the transition from BF2Dbm to BF2Dbm(OCH3)2, the HOMO-LUMO energy gap decreases, resulting in a bathochromic shift of the optical spectra. Substitution of one methoxy group by the nitro group in BF2Dbm(OCH3)2 causes a decrease in the contribution of the chelate ring π-orbital in the LUMO, resulting in a lower value of charge transfer from the substituents to the chelate ring in the case of the first excited state, which determines the characteristics of the main absorption bands. The nitro group transition from the m- to p-position of the benzene ring causes a change in the nature of the main bands of the optical spectra due to the increase of the splitting value of the LUMO and LUMO+1 levels. The main band in the optical spectra of the complex containing the C10H7 group is associated with the charge transfer transitions.

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“…While estimating the atomic concentration of elements in a sample, we took into account relative ionization cross-sections and electron escape depth [29]. The transmittance of 2.5 mm thick Nd 3+ :YAG specimens was measured over a 0.2-1.1 µm wavelength range using a Lambda-35 spectrophotometer (Perkin-Elmer, USA).…”

Section: Characterization Of the Sintered Samplesmentioning

confidence: 99%

Effect of Nd 3+ ions on phase transformations and microstructure of 0–4 at.% Nd 3+ :Y 3 Al 5 O 12 transparent ceramics

Kosyanov

Yavetskiy

Baumer

et al. 2016

Journal of Alloys and Compounds

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Photoelectron spectra and electronic structure of some spiroborate complexes

Cited by 21 publications

References 13 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

Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

Effect of Nd 3+ ions on phase transformations and microstructure of 0–4 at.% Nd 3+ :Y 3 Al 5 O 12 transparent ceramics

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