The photoelectron spectroscopy and electronic structure of metal β-diketonates and their analogs

Vovna, V. I.; L’vov, I. B.; Slabzhennikov, S. N.; Ustinov, A. Yu.

doi:10.1016/s0368-2048(97)00258-2

Cited by 17 publications

(21 citation statements)

References 11 publications

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“…The interpretation of the Ni(Ecim) and Ni(acim) 2 spectra (acim is acetylacetoneiminate) in Refs. [14,17] was principally different from the data in Ref. [16] based on the IE ligand and d-level sequences; however, the identity of some bands was ambiguous.…”

Section: Introductioncontrasting

confidence: 78%

“…As shown in Refs. [17,18,21,41], the band for the p 3 -electrons in the PE spectra of the metal acetylacetates with a metaleligand ionic bonding exhibited a half-height width of 0.5e0.6 eV. For the PE spectra of Ni(аcac) 2 and hetero-substituted IIeIV, removing an electron from the anti-bonding MO in all compounds (Fig.…”

Section: Spectral Interpretationmentioning

confidence: 90%

“…[10,11], and their substitution for N atoms was investigated in Refs. [16,17]. The thio-substituted analogue spectra in Refs.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues

Vovna

Korochentsev

Komissarov

et al. 2015

Journal of Molecular Structure

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Section: Introductioncontrasting

confidence: 78%

Section: Spectral Interpretationmentioning

confidence: 90%

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Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues

Vovna

Korochentsev

Komissarov

et al. 2015

Journal of Molecular Structure

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“…The photoelectron spectra of vapors of the complexes were obtained using an ES-3201 electronic spectrometer [16][17][18] with a direct sample introduction system with a monochromatic He(I) radiation source (21.2 eV). The temperature of the samples in the evaporator ampoule was set to vary from 50 to 150 °C (to avoid compound destruction and water evaporation).…”

Section: Experiments and Quantum Chemical Calculationsmentioning

confidence: 99%

“…The X-ray photoelectron spectra of tris-dibenzoylmetanates М(Dbm) 3 (M = Sc, Y, La) with DFT-based quantum chemical modeling were recently published in [15]. Previously, we obtained He(I) UV photoelectron spectra of Ln(Acac) 3 [16] and tris-dipivaloylmetanates Ln(Dpm) 3 [17,18], where Ln are elements of the second half of the series; the first X-ray photoelectron spectra of the valence and core levels of Eu(Acac) 3 and a series of substituted ones were published in [19,20]. Due to a lack of software for quantum-chemical calculations, the first studies could not explain theoretically the patterns in the electronic structure of tris-β-diketonates of the metals and substantiate the band identification.…”

mentioning

confidence: 99%

Ultraviolet and X-ray photoelectron spectra and the electronic structure of Eu(III) and Lu(III) β-diketonate complexes

et al. 2015

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A. V. Shurygin, V. V. Korochentsev, I. S. Os'mushko, A. I. Cherednichenko, V. A. Yashin, and V. I. Vovna UDC 539.194 Ultraviolet (UV) and X-ray photoelectron spectroscopy and quantum chemistry methods (DFT) are used to study tris-β-diketonates of the rare-earth metals europium and lutetium. New information is obtained on the electronic structure of the complexes. The geometric and electronic structures of the compounds are calculated. The nature of chemical bonding in the compounds is analyzed. The quantum-chemical studies reveal patterns in the variations of the electronic structure, which depend on the complexing agent, and determine the effects of the substitution of C(CН) 3 and CF 3 for CН 3 -groups in the ligands. Band identification is obtained for the UV (in the gaseous phase) and X-ray photoelectron (in the condensed state) spectra of Eu and Lu tris-dibenzoylmetanates.Chelate complexes of trivalent lanthanide ions with β-diketonate ligands are increasingly used in various fields of science and technology, such as light-conversion materials and luminophores, in optoelectronics, in light sources, etc. [1-7]. The quantum yield of luminescence in the visible and near infrared regions is in large part dependent on the ligands and may vary by two to three orders of magnitude, depending on the effectiveness of radiationless transitions from the ligands to the metal. The excitation energy transfer processes depend, firstly, on the energy range between the lowest triplet state of the ligands and the excited state of f electrons and, secondly, on the localization of excitation on the functional groups of the ligands. Studies on the relationship between the complexes' spectral and luminescent properties and their electronic structure and the orbital nature of chemical bonds allow researchers to plan the synthesis of new compounds with the desired optical properties.The most informative methods in the study of the electronic structure of chemical compounds are UV photoelectron spectroscopy (UPS) of vapors, X-ray photoelectron spectroscopy (XPS) of the condensed phase, and X-ray emission spectroscopy combined with quantum chemical calculations [8][9][10][11]. There are few UPS studies of vapors of tris-β-diketonate lanthanide complexes. The possibilities of studying the UV photoelectron spectra of vapors of tris-acetylacetonates Ln(Асас) 3 and other coordination-nonsaturated complexes with diketonate ligands is limited by the possibilities of their conversion into the gaseous phase without visible destruction. Recently, a brief communication [12] was published on a He(I)

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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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The photoelectron spectroscopy and electronic structure of metal β-diketonates and their analogs

Cited by 17 publications

References 11 publications

Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues

Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues

Ultraviolet and X-ray photoelectron spectra and the electronic structure of Eu(III) and Lu(III) β-diketonate complexes

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

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