Home – Home – Jornals – Journal of Structural Chemistry 2012 number 5

The electronic structure of a series of phenylsilanes Ph_4-nSiH_n (n = 0-3) is studied by X-ray emission spectroscopy and quantum chemical calculations by the density functional theory method. Based on the calculations theoretical X-ray emission SiKβ₁ spectra of phenylsilanes Ph_4-nSiH_n (n = 0-4) are constructed and their energy structure and shape turn out to be well consistent with experiment. The distribution of the electron density of states with different symmetry of Si, C, H atoms are also constructed. An analysis of the obtained X-ray fluorescent SiKβ₁ spectra and the distribution of the electron density of states in Ph₄Si and Ph₃SiH compounds shows that their energy structure is mainly determined by a system of the energy levels of phenyl ligands weakly perturbed by interactions with valence AOs of silicon. In the energy structure of MOs of the PhSiH₃ compound, energy orbitals related to t₂ and a₁ levels of tetrahedral SiH₄ are mainly presented.