Investigation of octavinylsilsesquioxane electronic structure by XPS and DFT

Yashin V.; Osmushko I.; Vovna V.; Shapkin N.; Tutov M.

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YASHIN, V., OSMUSHKO, I., VOVNA, V., SHAPKIN, N., TUTOV, M.. Investigation of octavinylsilsesquioxane electronic structure by XPS and DFT. In: Physical Methods in Coordination and Supramolecular Chemistry, 24-26 octombrie 2012, Chişinău. Chisinau, Republic of Moldova: 2012, XVII, p. 152.

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Physical Methods in Coordination and Supramolecular Chemistry
XVII, 2012

Conferința ""Physical Methods in Coordination and Supramolecular Chemistry""
Chişinău, Moldova, 24-26 octombrie 2012

Investigation of octavinylsilsesquioxane electronic structure by XPS and DFT

Pag. 152-152

Yashin V., Osmushko I., Vovna V., Shapkin N., Tutov M.

Far East Federal University, Vladivostok

Disponibil în IBN: 28 mai 2020

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Siloxane compounds are interesting objects to study due to their properties and a variety of possible functional groups which could be attached to silicon atoms. The octahedron (or cube) oligomeric octasilsesquioxane [RSiO1,5]8 (ОSS) are the most widely used their unique chemical structure and physical property. OSS molecule consists of a rigid crystalline core (SiO1,5)8 of a cubic shape with a diameter of ~ 0.54 nm, bearing eight peripheral group R. Study of the electronic structure octavinylsilsesquioxane was performed by X-ray photoelectron spectroscopy using ultra-high vacuum photoelectron spectrometer firm Omicron (Germany) with a hemispherical electrostatic analyzer (radius of curvature of 125 mm). Experimental results were interpreted with calculations performed by Firefly 7.1G[1] program at density functional theory (DFT) level of approximate employing B3LYP hybrid functional and 6311 (for O, C, H), 6311 ++ (for Si) basis set.figureFig.1 The structure of a moleculeFig.2 Spectrum of the valence regionSeveral various position of vinyl groups were calculated with respect to silicon-oxygen core. The influence of the position of vinyl groups on the total energy, the effective charges and the energies molecular orbital of octavinylsilsesquioxane was evaluated.

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