ELECTRONIC STRUCTURE AND CHEMICAL BOND IN 9,9,10,10-TETRAETHYNYL-9,10- DIHYDRODISILAANTHRACENE

Journal of Structural Chemistry - Atomic and electronic structures of cyclic organosilicon compound 9,9,10,10-tetraethynyl-9,10-dihydrodisilaanthracene are studied by the density functional theory....     

An X-ray spectral and theoretical study of the electronic structure and features of interatomic interactions in phenoxysilanes

The electronic structure and features of interatomic interactions providing the Si–O–C₆H₅ bonds in H_4-nSi(OC₆H₅)_n (n = 1–4) were studied by a combined analysis of the X-ray emission and photoelectron spectroscopic data and the results of quantum-chemical calculations. Theoretical calculations were carried out using the density functional theory. The distributions of the density of states were constructed, the correlation energy diagrams were presented, and the main types of interatomic interactions in phenoxysilanes were revealed.     

Electronic structure of SiO<Subscript>2</Subscript>: An X-ray emission spectroscopic and density functional theoretical study

The electronic structure of SiO₂ is investigated by means of valence to core X-ray emission spectroscopy and quantum-mechanical calculations in the density functional theory approximation. Analysis of a complete set of SiK_α1, SiL_{2, 3}, and OKα X-ray emission and XPS spectra along with the calculated data provides comprehensive information on chemical interactions that occur in SiO₂.     

X-ray emission spectroscopy and theoretical study of the electronic structure of hexamethyldisiloxane and octamethylcyclotetrasiloxane

Electronic structure of hexamethyldisiloxane and octamethylcyclotetrasiloxane has been studied by means of X-ray emission spectroscopy and quantum-chemical simulation at the density functional theory level. From the analysis of the fine structure of X-ray emission SiKβ₁-spectra and simulated densities of electronic states, the special features of chemical interactions of Si, O, and C atoms in these molecules are determined.     

X-Ray spectral and theoretical investigations of the electronic structure of phenylcyclosilanes (SiPh2) n (n = 4–6)

The X-ray emission SiKα_{1, 2} and SiKβ₁ spectra of a series of phenylcyclosilanes (SiPh₂) _n (n = 4–6) have been obtained. Using the results of quantum-chemical calculations in the density functional theory approximation, the fine structure of SiKβ₁ spectra has been interpreted. Distributions of densities of electron states of silicon atoms over the valence band have been constructed and the types of chemical bonds providing the Si-Si and Si-Ph interactions have been established. Based on the theory of natural bond orbitals, the chemical bonding in the studied series of phenylcyclosilanes has been analyzed.     

Stereoisomeric 1,2,3,4,5,5a,6,10b-octahydroindeno [1,2-c]azepines

Stereoisomeric 1,2,3,4,5,5a,6,10b-octahydroindeno[1,2-c]azepines were obtained by Beckmann rearrangement of oximes. A conclusion regarding the structures of the final and intermediate products was drawn by means of establishment of the nonidentical character of the above-named azepines and one of the stereoisomeric 1,2,3,4,5,5a,6,10b-octahydroindeno [1,2-d]azepines.     

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

Russian Journal of General Chemistry - 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...