Abstract
Electronic structure and features of interatomic interactions in a series of phenylaminosilanes HnSi(NHC6H5)4–n (n = 3–0) have been studied by means of computer-based simulation (electron density functional method) in comparison with experimental (X-ray and photoelectron spectroscopy). Distributions of density of electronic states of the valence band, correlation diagrams of the energy levels, and visualizations of the isosurfaces of molecular orbitals have been obtained. Major types of interatomic electronic interactions providing the Si–NH–C6H5 bonds in tetraphenylaminosilane have been elucidated.
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Original Russian Text © T.N. Danilenko, M.M. Tatevosyan, V.G. Vlasenko, 2018, published in Zhurnal Obshchei Khimii, 2018, Vol. 88, No. 8, pp. 1233–1237.
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Danilenko, T.N., Tatevosyan, M.M. & Vlasenko, V.G. X-Ray Spectral and Theoretical Study of Electronic Structure and Features of Interatomic Interactions in Phenylaminosilanes HnSi(NHC6H5)4–n (n = 3–0). Russ J Gen Chem 88, 1557–1561 (2018). https://doi.org/10.1134/S1070363218080017
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DOI: https://doi.org/10.1134/S1070363218080017