Quantum-Chemical Calculation of ²⁹Si 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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主要な著者:	O. V. Filonenko, V. S. Kuts, M. I. Terebinska, V. V. Lobanov
フォーマット:	Artigo
言語:	Inglês
出版事項:	Chuiko Institute of Surface Chemistry of NAS of Ukraine 2015-05-01
シリーズ:	Хімія, фізика та технологія поверхні
主題:	silicic acids fullerene-like molecules 29Si NMR spectra density functional theory
オンライン･アクセス:	https://cpts.com.ua/index.php/cpts/article/view/334
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