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A study of the electronic structure of polyvinylsiloxane (CH2CHSiO1.5) n by X-ray photoelectron spectroscopy and quantum chemical modeling in the DFT approximation

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Abstract

The electronic structure of polyvinylsiloxane polymeric chains (Si2O3(CHCH2)2)n is studied by X-ray photoelectron spectroscopy and quantum chemistry in the DFT approximation. The binding energy of C and O ls electrons occupying inequivalent positions in the polymer coincides within the experimental accuracy. The binding energies for C and O (284.9 eV and 532.4 eV) and for Si2p-electrons (102.7 eV) well agree with the values for related compounds. The experimental data for the binding energy are reproduced in HF and DFT calculations only with the extended 6–311**(d) basis set. The highest occupied levels of the polymer are fy orbitals of vinyl groups

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Authors and Affiliations

  1. Far East State University, Vladivostok, Russia

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

Authors
  1. V. I. Vovna
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  2. I. S. Os’mushko
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  3. V. V. Korochentsev
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  4. N. P. Shapkin
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  5. M. V. Tutov
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Corresponding author

Correspondence to V. I. Vovna.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 51, No. 5, pp. 910–915, September–October, 2010.

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Vovna, V.I., Os’mushko, I.S., Korochentsev, V.V. et al. A study of the electronic structure of polyvinylsiloxane (CH2CHSiO1.5) n by X-ray photoelectron spectroscopy and quantum chemical modeling in the DFT approximation. J Struct Chem 51, 875–880 (2010). https://doi.org/10.1007/s10947-010-0133-9

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  • DOI: https://doi.org/10.1007/s10947-010-0133-9

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