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

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.