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Electronic structure and photoelectron spectra of fluorinated ZnII thioacetylacetonate complexes

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Abstract

The electronic structure of ZnII β-thioacetylacetonate complexes, such as ZnII complexes of thio-substituted acetylacetonate (Zn(Sacac)2) and its trifluoro-substituted analogs with aromatic substituents in the beta positions, Zn(tfSac)2, Zn(tfbzOEtSac)2, and Zn[tfbz(OMe)3Sac]2, was studied by HeI ultraviolet photoelectron spectroscopy (radiation with energy hv = 21.22 eV) and the quantum chemical methods OVGF (outer-valence Green’s function approximation) and DFT (density functional theory). The band assignments were made for the UV spectra of these complexes. The second derivative spectra were obtained to increase the informativenes of the spectra and provide the unequivocal interpretation. In order to study the electronic effects caused by the replacement of CH3 by CF3 in Zn(Sacac)2, the electronic structures of Zn(Sacac)2 and Zn(Sbzac)2 were additionally calculated and analyzed. In Zn[tfbz(OMe)3Sac]2, the CH3O groups of 3,4,5-trimethoxybenzene are rotated in different directions with respect to the plane of the phenyl ring, which leads to significant changes in the electronic structure and the spectrum of the complex compared to Zn(tfbzOEtSac)2.

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Funding

This study was financially supported by the Ministry of Science and Higher Education of the Russian Federation (Project Nos 0657-2020-0003 and 075-15-2021-607) in the form of subsidies from the Federal budget allocated for state support of scientific research conducted under supervision of leading scientists in Russian institutions of higher education.

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Authors and Affiliations

  1. Far Eastern Federal University, 10 pos. Ajax, Russky Island, 690922, Vladivostok, Russian Federation

    A. S. Chekh, V. V. Korochentsev, V. I. Vovna & A. V. Shurygin

  2. Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, 159 prosp. 100 letiya Vladivostoka, 690022, Vladivostok, Russian Federation

    V. V. Korochentsev

Authors
  1. A. S. Chekh
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  2. V. V. Korochentsev
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  3. V. I. Vovna
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Corresponding author

Correspondence to V. V. Korochentsev.

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No human or animal subjects were used in this research.

The authors declare no competing interests.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1209–1223, June, 2022.

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Chekh, A.S., Korochentsev, V.V., Vovna, V.I. et al. Electronic structure and photoelectron spectra of fluorinated ZnII thioacetylacetonate complexes. Russ Chem Bull 71, 1209–1223 (2022). https://doi.org/10.1007/s11172-022-3522-2

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