A study of the electronic structure of phenylsilanes by X-ray emission spectroscopy and quantum chemical calculation methods

The electronic structure of a series of phenylsilanes Ph_4?n SiH _n (n = 0?C3) 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 SiK??₁ spectra of phenylsilanes Ph_4?n SiH _n (n = 0?C4) 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 SiK??₁ 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 t ₂ and a ₁ levels of tetrahedral SiH₄ are mainly presented.