Chemistry, Physics and Technology of Surface, 2015, 6 (2), 263-268.

Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules



DOI: https://doi.org/10.15407/hftp06.02.263

O. V. Filonenko, V. S. Kuts, M. I. Terebinska, V. V. Lobanov

Abstract


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.

Keywords


silicic acids; fullerene-like molecules; 29Si NMR spectra; density functional theory

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DOI: https://doi.org/10.15407/hftp06.02.263

Copyright (©) 2015 O. V. Filonenko, V. S. Kuts, M. I. Terebinska, V. V. Lobanov

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