Monatshefte für Chemie - Chemical Monthly

, Volume 105, Issue 4, pp 815–821 | Cite as

SemiempirischeMO-Berechnungen an Silicium—Fluor-Verbindungen und ihren Hydrolyseprodukten

  • K. Kleboth
  • B. M. Rode
Anorganische, Struktur- und Physikalische Chemie

Semiempirical MO-calculations on fluoro- and fluorohydroxo-compounds of silicon


The series of monomeric silicon compounds containing F and/or OH have been calculated using theCNDO/2 method. The energy values obtained prove useful for qualitative discussion of reactions involving the compounds investigated.CNDO/2-valence force constants have been calculated by two different methods. The absolute values are too high compared with experimental values for these compounds, but their relative order is reflected correctly. Some predictions have been made concerning the spectroscopic data to be expected for the hydrolysis products, which have not yet been studied experimentally.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    K. Kleboth, Mh. Chem.99, 1177 (1968).Google Scholar
  2. 2.
    H. C. Clark, P. W. R. Corfield, K. R. Dixon undJ. A. Ibers, J. Amer. Chem. Soc.89, 3360 (1967).CrossRefGoogle Scholar
  3. 3.
    H. C. Clark, K. R. Dixon undJ. G. Nicolson, Inorg. Chem.8, 450 (1969).CrossRefGoogle Scholar
  4. 4.
    K. Kleboth, Mh. Chem.101, 357 (1970).Google Scholar
  5. 5.
    G. M. Begun undA. C. Rutenberg, Inorg. Chem.6, 2212 (1967) und dort zit. Arb.CrossRefGoogle Scholar
  6. 6.
    A. Zalkin, J. D. Forrester undD. H. Templeton, Acta Cryst.17, 1408 (1964).CrossRefGoogle Scholar
  7. 7.
    L. O. Brockway undF. T. Wall, J. Amer. Chem. Soc.56, 2373 (1934).CrossRefGoogle Scholar
  8. 8.
    J. A. Pople, D. P. Santry undG. A. Segal, J. Chem. Phys.43, 129 (1965).CrossRefGoogle Scholar
  9. 9.
    J. A. Pople undG. A. Segal, J. Chem. Phys.43, 136 (1965);44, 3289 (1966).CrossRefGoogle Scholar
  10. 10.
    Quantum Chemistry Program Exchange, Bloomington, Indiana, USA.Google Scholar
  11. 11.
    Mittelwerte diverser Literaturangaben.Google Scholar
  12. 12.
    K. Kleboth undW. Strasser, in Vorbereitung.Google Scholar
  13. 13.
    F. Klanberg undE. I. Mutterties, Inorg. Chem.7, 155 (1968).CrossRefGoogle Scholar
  14. 14.
    H. Bürger, Z. anorg. allg. Chem.360, 97 (1968).CrossRefGoogle Scholar
  15. 15.
    H. Siebert, Anwendungen der Schwingungsspektroskopie in der Anorganischen Chemie. Berlin: 1966.Google Scholar
  16. 16.
    L. E. Sutton, Tables of Interatomic Distances and Configuration in Molecules and Ions. The Chem. Soc. Special Publ. no. 11. London: 1958.Google Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • K. Kleboth
    • 1
  • B. M. Rode
    • 1
  1. 1.Institut für Anorganische und Analytische Chemie Universität InnsbruckInnsbruckÖsterreich

Personalised recommendations