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 = 0–3) 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 Si K β 1 spectra of phenylsilanes Ph 4− n SiH 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 Si K β 1 spectra and the distribution of the electron density of states in Ph 4 Si and Ph 3 SiH 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 PhSiH 3 compound, energy orbitals related to t 2 and a 1 levels of tetrahedral SiH 4 are mainly presented.