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Theoretica chimica acta

, Volume 50, Issue 4, pp 343–349 | Cite as

Conformational origin of peak structure arising in the XPS Spectrum of an isotactic polypropylene

  • Joseph Delhalle
  • Roch Montigny
  • Christian Demanet
  • Jean Marie André
Original Investigations

Abstract

Extended Hückel crystal orbital (EHCO) calculations on zig-zag planar and helical conformations of regular infinite (model) isotactic polypropylene are reported. Significant changes in the theoretical XPS spectra and comparison with experimental data support the idea of possible detection of conformations in the case of good stereoregular polymers.

Key words

Crystal orbital calculation Stereoregular polymers 

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References

  1. 1.
    Verbist, J. J., in: Quantum theory of polymers, J. M. André, J. Delhalle, J. Ladik eds. NATO ASI series C39, pp. 31–48. Dordrecht, Holland: Reidel 1978Google Scholar
  2. 2.
    Clark, D. T.: Physica Scripta 16, 307 (1977)Google Scholar
  3. 3.
    Delhalle, J., André, J. M., Delhalle, S.: Bull. Soc. Chim. Belges 83, 107 (1973)Google Scholar
  4. 4.
    Delhalle, J., Delhalle, S., André, J. M., Pireaux, J. J., Riga, J., Caudano, R., Verbist, J. J.: J. Electron Spectry. 12, 293 (1977)Google Scholar
  5. 5.
    Pireaux, J. J., Riga, J., Caudano, R., Verbist, J. J., Delhalle, J., Delhalle, S., André, J. M., Gobillon, Y.: Physica Scripta 16, 329 (1977)Google Scholar
  6. 6.
    Delhalle, J., André, J. M., Delhalle, S., Pireaux, J. J., Caudano, R., Verbist, J. J.: J. Chem. Phys. 60, 595 (1974)Google Scholar
  7. 7.
    Wunderlich, B.: Macromolecular physics, pp. 87–95. New York: Academic Press 1973Google Scholar
  8. 8.
    Delhalle, S., Delhalle, J., Demanet, Ch., André, J. M.: Bull. Soc. Chim. Belges 84, 1071 (1975)Google Scholar
  9. 9.
    Hoffmann, R.: J. Chem. Phys. 39, 1397 (1963)Google Scholar
  10. 10.
    Delhalle, J., Delhalle, S.: Intern. J. Quantum Chem. 11, 349 (1977)Google Scholar
  11. 11.
    Gelius, U., in: Electron spectroscopy, D. A. Shirley ed., pp. 311–334. Amsterdam: North Holland 1972Google Scholar
  12. 12.
    Daudel, R., Sandorfy, C.: Semiempirical wave-mechanical calculations on polyatomic molecules. New Haven: Yale University Press 1971Google Scholar
  13. 13.
    Hehre, W. J., Lathan, W. A., Ditchfield, R., Newton, M. D., Pople, J. A.: Quantum Chemistry Program Exchange (QCPE n° 236), Indiana University (1973)Google Scholar
  14. 14.
    Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys. 51, 2657 (1969)Google Scholar
  15. 15.
    Hoffmann, R.: Quantum Chemistry Program Exchange (QCPE n° 30), Indiana UniversityGoogle Scholar
  16. 16.
    Johnson, C. K.: ORTEP, a Fortran thermal ellipsoid plot program for crystal structure illustrations, ORNL-3794, Oak Ridge National Laboratory, Tennessee (1965)Google Scholar
  17. 17.
    Natta, G., Corradini, P., Ganis, P.: Makromol. Chem. 39, 238 (1960)Google Scholar
  18. 18.
    Pireaux, J. J., Svenson, S., Basilier, E., Malmqvist, P.-Å., Gelius, U., Caudano, R., Siegbahn, K.: Phys. Rev. A14, 2133 (1976)Google Scholar
  19. 19.
    Pireaux, J. J., Caudano, R.: Phys. Rev. B4, 2242 (1977)Google Scholar

Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Joseph Delhalle
    • 1
  • Roch Montigny
    • 1
  • Christian Demanet
    • 1
  • Jean Marie André
    • 1
  1. 1.Laboratoire de Chimie Théorique AppliquéeFacultés Universitaires Notre-Dame de la PaixNamurBelgium

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