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Квантовохімічний розрахунок 29Si ЯМР-спектрів фулереноподібних молекул діоксиду кремнію

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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Bibliographic Details
Date:2015
Main Authors: Filonenko, O. V., Kuts, V. S., Terebinska, M. I., Lobanov, V. V.
Format: Article
Language:English
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2015
Subjects:
кремнієва кислота
фулереноподібні молекули
29Si ЯМР-спектри
теорія функціонала густини
Online Access:https://www.cpts.com.ua/index.php/cpts/article/view/334
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Journal Title:Chemistry, Physics and Technology of Surface

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Chemistry, Physics and Technology of Surface
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Summary: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.

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