Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules
| Autor: | V. S. Kuts, V. V. Lobanov, M. I. Terebinska, O. V. Filonenko |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Fullerene
Carbon-13 NMR satellite Chemistry Surfaces and Interfaces Nuclear magnetic resonance spectroscopy Surfaces Coatings and Films NMR spectra database chemistry.chemical_compound Colloid and Surface Chemistry Computational chemistry Materials Chemistry Ceramics and Composites Molecule Physical chemistry Density functional theory Silicic acid Physical and Theoretical Chemistry Basis set |
| Zdroj: | Himia, Fizika ta Tehnologia Poverhni. 6:263-268 |
| ISSN: | 2079-1704 |
| DOI: | 10.15407/hftp06.02.263 |
| Popis: | 29 Si NMR spectra of fullerene-like hollow oligomers of silicic acid were calculated by the density functional theory method using hybrid exchange-correlation functional B3LYP, 6-311+G(2d, p) basis set and GIAO procedure. It is shown that fullerene-like molecule (SiO 2 ) 20 (H 2 O) 10 gives an intensive signal in the range from –102 to –105 ppm. |
| Databáze: | OpenAIRE |
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