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Electronic Structure of Chromium(III) Acetylacetonate Sulfenyl Chloride and Its γ-Vinyltrimethylsilane-Substituted Derivatives according to XPS and DFT Data

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Abstract

The electronic structure of chromium(III) acetylacetonate sulfenyl chloride and its derivatives with one, two, and three vinyltrimethylsilane substituents has been studied by X-ray photoelectron spectroscopy and density functional theory. Experimental data are consistent with calculated effective charges when a basis set is augmented with polarization functions. Considering the density of states and ionization cross-sections makes it possible to interpret the XPS valence band spectra. The calculated one-electron states in the valence band of model compounds correlate with the positions of band maxima for all compounds. The possibility of determining the number of substituents in γ-positions by the loss of chlorine atoms has been established. The results are of interest in studying the structure of dendrimers and polymers based on siloxane compounds and metal complexes.

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Funding

This work was supported through grant no. 075-15-2021-607 (in the form of a subsidy aimed at state support of scientific research conducted under the guidance of leading scientists of Russian higher educational institutions, scientific foundations, and state research centers of the Russian Federation) and a grant from the Ministry of Science and Education of the Russian Federation no. 0657-2020-0003.

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Authors and Affiliations

  1. Far Eastern Federal University, 690922, Vladivostok, Russia

    V. A. Yashin, I. S. Os’mushko, V. I. Vovna, V. V. Korochentsev, N. P. Shapkin & M. V. Tutov

  2. Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, 690022, Vladivostok, Russia

    I. S. Os’mushko, V. V. Korochentsev & M. V. Tutov

Authors
  1. V. A. Yashin
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  2. I. S. Os’mushko
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  3. V. I. Vovna
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  4. V. V. Korochentsev
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  5. N. P. Shapkin
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  6. M. V. Tutov
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Correspondence to I. S. Os’mushko.

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Translated by G. Kirakosyan

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Yashin, V.A., Os’mushko, I.S., Vovna, V.I. et al. Electronic Structure of Chromium(III) Acetylacetonate Sulfenyl Chloride and Its γ-Vinyltrimethylsilane-Substituted Derivatives according to XPS and DFT Data. Russ. J. Inorg. Chem. 67, 1433–1441 (2022). https://doi.org/10.1134/S0036023622090200

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