Theoretica chimica acta

, Volume 11, Issue 5, pp 385–389 | Cite as

An SCF-CI study of steric effects in hydrocarbon molecules containing phenyl or naphtyl groups, in relation with their electronic spectra

  • Bernard Tinland
Commentationes

Abstract

SCF-CI study of the conformation of hydrocarbon molecules containing a phenyl or a naphtyl group: Prediction is made of the angle of twist between the plane of the phenyl or naphtyl group and the plane of the other part of the molecule, from ultraviolet absorption spectra recorded in the liquid phase.

Keywords

Physical Chemistry Inorganic Chemistry Organic Chemistry Hydrocarbon Absorption Spectrum 

Zusammenfassung

Aus SCF-Rechnungen einerseits und gemessenen UV-Spektren andererseits wurden Rückschlüsse auf den Winkel, um den eine Phenylbzw. Naphthylgruppe aus der Ebene der restlichen Moleküls gedreht ist, gezogen.

Résumé

Etude par la méthode SCF-CI de la géométrie de certains hydrocarbures contenant un groupe phényle ou naphtyle. L'examen des spectres d'absorption ultraviolets en phase liquide permet d'évaluer l'angle des deux plans contenant respectivement le groupe phénylê ou naphtyle et le reste de la molécule.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Beaven, G. H.: Steric effects in conjugated systems, p. 22. London: Butterworths 1958.Google Scholar
  2. 2.
    Chen-Hanson, Ting: Chem. Physics Letters 1, 335 (1967).Google Scholar
  3. 3.
    Friedel, R. A., and M. Orchin: Ultraviolet spectra of aromatic compounds. New York: Wiley 1951.Google Scholar
  4. 4.
    Golebiewski, A., and A. Parczewski: Theoret. chim. Acta (Berl.) 7, 171 (1967).Google Scholar
  5. 5.
    Gondo, Y.: J. chem. Physics 41, 3928 (1964).Google Scholar
  6. 6.
    Grinter, R.: Molecular Physics 11, 197 (1966).Google Scholar
  7. 7.
    Iguchi, K.: J. physic. Soc. Japan 12, 1250 (1957).Google Scholar
  8. 8.
    London, A.: J. chem. Physics 13, 396 (1945).Google Scholar
  9. 9.
    Mulliken, R. S., C. A. Rieke, and W. G. Brown: J. Am. chem. Soc. 63, 41 (1941).Google Scholar
  10. 10.
    — —, D. Orloff, and H. Orloff: J. Am. chem. Soc. 17, 1248 (1949).Google Scholar
  11. 11.
    Murrell, J. N.: J. chem. Soc. (London) 1956, 3779.Google Scholar
  12. 12.
    -, and H. C. Longuet-Higgins: Proc. physic. Soc. London A 68, 601.Google Scholar
  13. 13.
    Nishimoto, K., and L. S. Forster: Theoret. chim. Acta (Berl.) 3, 407 (1965).Google Scholar
  14. 14.
    — —: Theoret. chim. Acta (Berl.) 4, 155 (1966).Google Scholar
  15. 15.
    —, and N. Mataga: Z. physik. Chem. (Frankfurt) 12, 335 (1957).Google Scholar
  16. 16.
    Pariser, R., and R. G. Parr: J. chem. Physics 21, 466, 767 (1953).Google Scholar
  17. 17.
    — —: J. chem. Physics 24, 250 (1956).Google Scholar
  18. 18.
    Pople, J. A.: Trans. Faraday Soc. 49, 1375 (1953).Google Scholar
  19. 19.
    Quantum Chemistry Program Exchange. Chemistry Department, Indiana University, Bloomington, Indiana 47401, USA.Google Scholar
  20. 20.
    Sandorfy, C.: Electronic spectra and quantum chemistry, p. 103. New York: Prentice-Hall, Englewood Cliffs 1964.Google Scholar
  21. 21.
    Stewart, E. T.: J. chem. Soc. (London) 1958, 4016.Google Scholar
  22. 22.
    Suzuki, H.: Electronic absorption spectra and geometry of organic molecules, p. 261. New York: Academic Press 1967.Google Scholar
  23. 23.
    Tables of interatomic distances and configuration in molecules and ions. London: The Chemical Society 1958.Google Scholar
  24. 24.
    Tinland, B.: Acta Phys. Acad. Scient. Hung. (under press).Google Scholar
  25. 25.
    UV atlas of organic compounds. Weinheim: Verlag Chemie 1966.Google Scholar

Copyright information

© Springer-Verlag 1968

Authors and Affiliations

  • Bernard Tinland
    • 1
    • 2
  1. 1.Section de Recherche de Mécanique Ondulatoire AppliquéeFaculté des Sciences de Lyon69-VilleurbanneFrance
  2. 2.C. M. O. A.Paris 19eFrance

Personalised recommendations