Quantum-Chemical Calculation of <sup>29</sup>Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules

  • O. V. Filonenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. S. Kuts Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • M. I. Terebinska Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
DOI: https://doi.org/10.15407/hftp06.02.263
Keywords: silicic acids, fullerene-like molecules, 29Si NMR spectra, density functional theory

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.

References

1. Zhang X.-Q., Trinh T.T., Santen R.A. Jansen A.P.J. Mechanism of the initial stage of silicate oligomerization. J. Am. Chem. Soc. 2011. 133 (17): 6613.

2. Trinh T.T., Jansen A.P., Santen R.A. VandeVondele J., Meijer E.J. Effect of counter ions on the silica oligomerization reaction. Chem. Phys. Chem. 2009. 10 (11): 1775.

3. Wijnen P.W.J.G., Beelen T.P.M., Haan J.W., Rummens C.P.J., van de Ven L.J.M., van Santen R.A. Silica gel dissolution in aqueous alkali metal hydroxides studied by 29 Si-NMR. J. Non-Cryst. Solids. 1989. 109(1): 85.

4. Moravetski V., Hill J.-R., Eichle U., Cheetham A.K., Sauer J. 29Si NMR Chemical shifts of silicate species: ab initio study of environment and structure effects. J. Am. Chem. Soc . 1996. 118 (51): 13015.

5. Sjöberg S. Silica in aqueous environments. J. Non-Cryst. Solids. 1996. 196: 51.

6. Butler K.T., Lewis D.W. Calculation of the 29Si NMR Chemical shifts of aqueous silicate species. J. Phys. Chem. A . 2012. 116: 8786.

7. Depla A., Lesthaeghe D., Erp T.S., Aerts A., Houthoofd K., Fan F., Li C., Van Speybroeck V., Waroquier M., Kirschhock C.E.A., Martens J.A. 29Si NMR and UV-Raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry. J. Phys. Chem. C . 2011. 115(9): 3562.

8. Filonenko O.V., Lobanov V.V. Quantum chemical study on the spherical silicon dioxide molecules formation due to silicic acid polymerization. Chem. Phys. Technol. Surf . 2013. 4: 260.

How to Cite
FILONENKO, O. V.; KUTS, V. S.; TEREBINSKA, M. I.; LOBANOV, V. V. Quantum-Chemical Calculation of <sup>29</sup&gt;Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules. Chemistry, Physics and Technology of Surface, v. 6, n. 2, p. 263-268, 11.
Issue
Vol. 6 No. 2 (2015): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni
Section
Articles
  1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
  2. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
  3. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work.