Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules
2015
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.
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