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A Study of Electronic Structure of Diethyldiphenylsilane by X-Ray Emission Spectroscopy and Density Functional Theory Methods

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Abstract

X-Ray spectroscopy and DFT study of the electronic structure and chemical bonds of the silicon atom and its surrounding in the molecule of (HC=C)2SiPh2 has been performed. The X-ray emission Si Kβ1 spectrum has been registered and the electronic structure of diethynyldiphenylsilane and C2H2 has been simulated. The valence bands electronic states density distribution for the silicon atom and the carbon atoms of the phenyl and ethynyl groups has been obtained. The theoretical results are in good agreement with the experimental ones, allowing detailed description of the mechanism of the electronic structure formation of the valence bond in (HC≡C)2SiPh2.

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Funding

This study was financially supported by the Ministry of Science and Education of Russian Federation in the scope of the basic part of the State task, project no. 3.6105.2017/8.9.

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Authors and Affiliations

  1. Research Institute of Physics, Southern Federal University, Rostov-on-Don, 344090, Russia

    T. N. Danilenko, M. M. Tatevosyan & V. G. Vlasenko

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  1. T. N. Danilenko
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  2. M. M. Tatevosyan
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  3. V. G. Vlasenko
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Correspondence to T. N. Danilenko.

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Conflict of Interest

No conflict of interest was declared by the authors.

Russian Text © The Author(s), 2019, published in Zhurnal Obshchei Khimii, 2019, Vol. 89, No. 11, pp. 1706–1711.

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Danilenko, T.N., Tatevosyan, M.M. & Vlasenko, V.G. A Study of Electronic Structure of Diethyldiphenylsilane by X-Ray Emission Spectroscopy and Density Functional Theory Methods. Russ J Gen Chem 89, 2224–2228 (2019). https://doi.org/10.1134/S1070363219110100

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  • DOI: https://doi.org/10.1134/S1070363219110100

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