Electronic structure and features of interatomic interactions in methoxysilanes H n Si(OCH3)4–n

• Published in: Russian journal of general chemistry Vol. 86; no. 9; pp. 2008 - 2015
• Main Authors: Tatevosyan, M. M., Danilenko, T. N., Vlasenko, V. G.
• Format: Journal Article
• Language: English
• Published: New York Springer Nature B.V 01-09-2016
• Subjects: Computer simulation; Density functional theory; Electron states; Electronic structure; Electrons; Molecular orbitals; Photoelectrons; Valence band
• ISSN: 1070-3632; 1608-3350
• DOI: 10.1134/S107036321609005X

The electronic structure and features of interatomic interactions in a series of methoxysilanes HnSi(OCH3)4–n (n = 3–0) were studied via density functional theory-based computer simulation and comparison of the simulated results with the photoelectron spectroscopic data. Calculations for the Si(OH)4, SiH4, H2O, and CH4 molecules were also performed in order to establish the laws governing the electronic structure formation of methoxysilanes. The distributions of the densities of electron states in the valence band and the correlation energy diagrams, supplemented by visualization of the molecular orbitals of the compounds, were constructed.