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

作者：Danilenko T N^*; Tatevosyan M M; Vlasenko V G

来源：Journal of Structural Chemistry, 2012, 53(5): 876-884.

DOI：10.1134/S0022476612050071

• electronic structure
• phenylsilanes
• X-ray emission spectroscopy
• density functional theory

The electronic structure of a series of phenylsilanes Ph4-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 SiK beta(1) spectra of phenylsilanes Ph4-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 SiK beta(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.

• 出版日期2012-9