Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules
29Si 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 (SiO2)20(H2O)10 gives an intensive sig...
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Chuiko Institute of Surface Chemistry of NAS of Ukraine
2015-05-01
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| Series: | Хімія, фізика та технологія поверхні |
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| Online Access: | https://cpts.com.ua/index.php/cpts/article/view/334 |
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| author | O. V. Filonenko V. S. Kuts M. I. Terebinska V. V. Lobanov |
| author_facet | O. V. Filonenko V. S. Kuts M. I. Terebinska V. V. Lobanov |
| author_sort | O. V. Filonenko |
| collection | DOAJ |
| description | 29Si 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 (SiO2)20(H2O)10 gives an intensive signal in the range from –102 to –105 ppm. |
| format | Article |
| id | doaj-art-63db177fb1794c3daa85f2e214acdb93 |
| institution | DOAJ |
| issn | 2079-1704 2518-1238 |
| language | English |
| publishDate | 2015-05-01 |
| publisher | Chuiko Institute of Surface Chemistry of NAS of Ukraine |
| record_format | Article |
| series | Хімія, фізика та технологія поверхні |
| spelling | doaj-art-63db177fb1794c3daa85f2e214acdb932025-08-20T03:15:03ZengChuiko Institute of Surface Chemistry of NAS of UkraineХімія, фізика та технологія поверхні2079-17042518-12382015-05-016210.15407/hftp06.02.263Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like MoleculesO. V. Filonenko0V. S. Kuts1M. I. Terebinska2V. V. Lobanov3Chuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine29Si 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 (SiO2)20(H2O)10 gives an intensive signal in the range from –102 to –105 ppm.https://cpts.com.ua/index.php/cpts/article/view/334silicic acidsfullerene-like molecules29Si NMR spectradensity functional theory |
| spellingShingle | O. V. Filonenko V. S. Kuts M. I. Terebinska V. V. Lobanov Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules Хімія, фізика та технологія поверхні silicic acids fullerene-like molecules 29Si NMR spectra density functional theory |
| title | Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules |
| title_full | Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules |
| title_fullStr | Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules |
| title_full_unstemmed | Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules |
| title_short | Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules |
| title_sort | quantum chemical calculation of sup 29 sup si nmr spectrum of silicon dioxide fullerene like molecules |
| topic | silicic acids fullerene-like molecules 29Si NMR spectra density functional theory |
| url | https://cpts.com.ua/index.php/cpts/article/view/334 |
| work_keys_str_mv | AT ovfilonenko quantumchemicalcalculationofsup29supsinmrspectrumofsilicondioxidefullerenelikemolecules AT vskuts quantumchemicalcalculationofsup29supsinmrspectrumofsilicondioxidefullerenelikemolecules AT miterebinska quantumchemicalcalculationofsup29supsinmrspectrumofsilicondioxidefullerenelikemolecules AT vvlobanov quantumchemicalcalculationofsup29supsinmrspectrumofsilicondioxidefullerenelikemolecules |