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

Abstract

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.