Skip to main content
SpringerLink
Log in

Ab initio Calculations of the Geometry, Electronic Structure, and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane

  • Published:
Russian Journal of General Chemistry Aims and scope Submit manuscript

Abstract

The geometries and electronic structures of various conformers of (acetoxymetyl)trifluorosilane, CH3C(O)OCH2SiF3, and also the frequencies and intensities of its vibration bands were studied by ab initio [RHF(6-31G*)] calculations. According to the experimental spectra and calculation results, the most stable is the conformation in which the donor-acceptor interaction = O→Si is realized. Analysis of the geometry, atomic charges, and molecular orbital energies shows that this donor-acceptor bond is mainly due to interaction of the lone electron pairs of the carbonyl oxygen atom with the vacant Σδ* orbitals of the C-Si-F a moiety.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

REFERENCES

  1. Voronkov, M.G., Baryshok, V.P., Lazareva, N.F., Kuznetsova, G.A., Brodskaya, E.I., Belyaeva, V.V., Albanov, A.I., and Romanenko, L.S., Metalloorg. Khim., 1992, vol. 5, no. 6, p. 1323.

    Google Scholar 

  2. Ovchinnikov, Yu.E., Mozzhukhin, A.O., Antipin, M.Yu., Struchkov, Yu.T., Baryshok, V.P., Lazareva, N.F., and Voronkov, M.G., Zh. Strukt. Khim., 1993, vol. 34, no. 6, p. 66.

    Google Scholar 

  3. Voronkov, M.G., Brodskaya, E.I., Ratovskii, G.V., Chuvashev, D.D., Basenko, S.V., and Mirskov, R.G., Dokl. Akad. Nauk SSSR, 1988, vol. 300, no. 5, p. 1162.

    Google Scholar 

  4. Gubanova, L.I., Cand. Sci. (Chem.) Dissertation, Irkutsk, 1985.

  5. Voronkov, M.G., Izv. Akad. Nauk SSSR, Ser. Khim., 1991, no. 12, p. 2664.

  6. Frolov, Yu.L., Abramov, A.V., Chipanina, N.N., Aksamentova, T.N., and Voronkov, M.G., Zh. Strukt. Khim., 1999, vol. 40, no. 6, p. 1052.

    Google Scholar 

  7. Gavrilova, G.A., Voronkov, M.G., Chipanina, N.N., Gubanova, L.I., Trofimova, O.M., and Frolov, Yu.L., Izv. Ross. Akad. Nauk, Ser. Khim., 1995, no. 4, p. 689.

  8. Sidorkin, V.F., Belogolova, E.F., and Pestunovich, V.A., Izv. Ross. Akad. Nauk, Ser. Khim., 1998, no. 2, p. 230.

  9. Frolov, Yu.L., Chipanina, N.N., Gavrilova, G.A., Shestakov, E.E., Gubanova, L.I., and Voronkov, M.G., Dokl. Akad. Nauk SSSR, 1984, vol. 277, no. 3, p. 647.

    Google Scholar 

  10. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., and Pople, J.A., GAUSSIAN 98, Rev. A.6, Pittsburgh: Gaussian, 1998.

    Google Scholar 

  11. Kashaev, A.A., Zel'bst, E.A., Demidov, M.P., and Rozhdestvenskaya, I.V., Kristallografiya, 1985, vol. 30, no. 6, p. 1186.

    Google Scholar 

  12. Musher, J.I., Angew. Chem., Int. Ed., 1969, vol. 8, no. 1, p. 54.

    Google Scholar 

  13. Shen, Q. and Hilderbrandt, R.L., J. Mol. Struct., 1980, vol. 64, p. 257.

    Google Scholar 

  14. Forgacs, G., Kolonits, M., and Hargittai, I., Struct. Chem., 1990, vol. 1, nos. 3-4, p. 245.

    Google Scholar 

  15. Albanov, A.I., Gubanova, L.I., Larin, M.F., Pestunovich, V.A., and Voronkov, M.G., J. Organomet. Chem., 1983, vol. 244, no. 1, p. 5.

    Google Scholar 

  16. Voronkov, M.G., Deriglazov, N.M., Brodskaya, E.I., Kalistratova, E.F., and Gubanova, L.I., J. Fluorine Chem., 1982, vol. 19, nos. 3-6, p. 299.

    Google Scholar 

  17. George, W.O., Houston, T.E., and Harris, W.C., Spectrochim. Acta (A), 1974, vol. 30, no. 4, p. 1035.

    Google Scholar 

  18. Nakanishi, K., Infrared Absorption Spectroscopy, Tokyo: Nankido, 1962.

    Google Scholar 

  19. Bellamy, L.J., Advances in Infrared Group Frequencies, London: Methuen, 1968.

    Google Scholar 

  20. Voronkov, M.G., Frolov, Yu.L., D'yakov, V.M., Chipanina, N.N., Gubanova, L.I., Gavrilova, G.A., Klyba, L.V., and Aksamentova, T.N., J. Organomet. Chem., 1980, vol. 201, no. 1, p. 165.

    Google Scholar 

  21. Dybal, J. and Krimm, S., J. Mol. Struct., 1988, vol. 189, no. 3/4, p. 383.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Favorskii Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk, Russia

    I. M. Lazarev, G. V. Ratovskii, E. I. Brodskaya & N. F. Lazareva

Authors
  1. I. M. Lazarev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. G. V. Ratovskii
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. E. I. Brodskaya
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. N. F. Lazareva
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Lazarev, I.M., Ratovskii, G.V., Brodskaya, E.I. et al. Ab initio Calculations of the Geometry, Electronic Structure, and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane. Russian Journal of General Chemistry 73, 1065–1071 (2003). https://doi.org/10.1023/B:RUGC.0000007613.76643.95

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1023/B:RUGC.0000007613.76643.95

Keywords

Search

Navigation