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 SM ISO690:2012YASHIN, 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 |
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Conferința ""Physical Methods in Coordination and Supramolecular Chemistry"" Chişinău, Moldova, 24-26 octombrie 2012 | ||||||
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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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<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Iașin, V.A.</dc:creator> <dc:creator>Osmușko, I.S.</dc:creator> <dc:creator>Vovna, V.I.</dc:creator> <dc:creator>Shapkin, N.P.</dc:creator> <dc:creator>Tutov, M.V.</dc:creator> <dc:date>2012</dc:date> <dc:description xml:lang='en'><p>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.</p><p>figure</p><p>Fig.1 The structure of a molecule</p><p>Fig.2 Spectrum of the valence region</p><p>Several 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.</p></dc:description> <dc:source>Physical Methods in Coordination and Supramolecular Chemistry (XVII) 152-152</dc:source> <dc:title>Investigation of octavinylsilsesquioxane electronic structure by XPS and DFT</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>
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