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

• Published in: Russian journal of general chemistry Vol. 89; no. 11; pp. 2224 - 2228
• Main Authors: Danilenko, T. N., Tatevosyan, M. M., Vlasenko, V. G.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-11-2019; Springer; Springer Nature B.V
• Subjects: Analysis; Banded structure; Chemical bonds; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density distribution; Density functional theory; Density functionals; Electron states; Electronic structure; Electrons; Emission analysis; Methods; Organic chemistry; Silicon; Silicon compounds; Spectrum analysis; Valence band; X-ray spectroscopy; ethynylphenylsilanes; X-ray emission spectroscopy; organosilicon compounds; electronic structure; density functional theory
• ISSN: 1070-3632; 1608-3350
• DOI: 10.1134/S1070363219110100

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)
2
SiPh
2
has been performed. The X-ray emission Si
K
β
1
spectrum has been registered and the electronic structure of diethynyldiphenylsilane and C
2
H
2
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)
2
SiPh
2
.