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XPS, XES, and quantum chemical investigation of the electronic structure of thiacalix[4]arenes and calix[4]arene thioesters

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Abstract

The X-ray photoelectron and X-ray emission spectra as well as the charge state of thiacalix[4]arenes in the cone and 1,3-alternate conformations and calix[4]arene thioesters were studied. The donor ability of sulfur bridging atoms in the studied compounds was shown to be close to that in dialkyl sulfides. The internal X-ray transitions (K α and K β) were described by the energy of Kohn-Sham orbitals calculated by DFT method with relaxation corrections.

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Authors and Affiliations

  1. A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia

    L. N. Mazalov, N. A. Kryuchkova, E. A. Korotaev, A. D. Fedorenko, V. G. Torgov & G. A. Kostin

  2. Novosibirsk State University, Novosibirsk, Russia

    L. N. Mazalov, N. A. Kryuchkova & G. A. Kostin

  3. Institute of Organic Chemistry, NAS of Ukraine, Kiev, Russia

    V. I. Kalchenko

Authors
  1. L. N. Mazalov
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  2. N. A. Kryuchkova
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  3. E. A. Korotaev
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  4. A. D. Fedorenko
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  5. V. G. Torgov
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  6. G. A. Kostin
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  7. V. I. Kalchenko
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Correspondence to N. A. Kryuchkova.

Additional information

Original Russian Text Copyright © 2011 by L. N. Mazalov, N. A. Kryuchkova, E. A. Korotaev, A. D. Fedorenko, V. G. Torgov, G. A. Kostin, and V. I. Kalchenko

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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, Supplement, pp. S40–S48, 2011.

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Mazalov, L.N., Kryuchkova, N.A., Korotaev, E.A. et al. XPS, XES, and quantum chemical investigation of the electronic structure of thiacalix[4]arenes and calix[4]arene thioesters. J Struct Chem 52 (Suppl 1), 36–44 (2011). https://doi.org/10.1134/S0022476611070043

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  • DOI: https://doi.org/10.1134/S0022476611070043

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