Study of Photochemical Reaction with Natural Correlation Method

Part of the Quantum Theory Chemical Reactions book series (QTCR, volume 2)


Natural correlation method is described in a first step. Then its use is illustrated on three examples: disrotatory transformation butadiene-cyclobutene, hydrogen photoabstraction by ketones, ring openings of azirine.They show how this qualitative method is well suited to determine the main topological features of potential energy curves which govern the photochemical reactivity of molecular systems.


Potential Energy Surface Photochemical Reaction Ring Opening Potential Energy Curve Nodal Surface 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Nichl, J., Mol. Photochem.4, 242, 1972Google Scholar
  2. 1a.
    Nichl, J.,Topics in Current Chemistry 46, 1, 1974Google Scholar
  3. 2a.
    Salem, L., J. Amer. Chem. Soc. 96, 3486, 1974CrossRefGoogle Scholar
  4. 2b.
    Dauben, W., Salem, L., Turro, N.J., Acc. Chem. Res., 8, 41, 1975CrossRefGoogle Scholar
  5. 3.
    Turro, N.J., “Modem Molecular Photochemistry”, Benjamin Cumming Publishers Co, Menlo Park, 1978, Chp. 4.Google Scholar
  6. 3a.
    Turro, N.J., Mc Vey, J., Ramamurthy, V., Lechtken, P., Angew. Chem. Int. Ed. Engl., 18, 572, 1979CrossRefGoogle Scholar
  7. 4a.
    Devaquet, A., Topics in Current Chemistry, 54, 1, 1975CrossRefGoogle Scholar
  8. 4b.
    Devaquet, A., Sevin, A., Bigot, B., J. Amer. Chem. Soc., 200, 2009, 1978 and following papersGoogle Scholar
  9. 5.
    Woodward, R.B., Hoffmann, R., Angew. Chem. Int. Ed. Engl., 8, 781, 1969; “The Conservation of Orbitals Symmetry”, Academic Press, 1970. Ann, N.T., “Les règles de Woodward-Hoffmann”, Ediscience, Paris, 1970CrossRefGoogle Scholar
  10. 6.
    Lugt, W.T.A.n., Oosterhoff, L.J., J. Amer. Chem. Soc., 91, 6042, 1969CrossRefGoogle Scholar
  11. 7.
    Grimbert, D., Devaquet, A., Segal, G., J. Amer. Chem. Soc., 97, 6629, 1975CrossRefGoogle Scholar
  12. 8a.
    Liu, R.S.H., J. Amer. Chem. Soc., 89, 112, 1967CrossRefGoogle Scholar
  13. 8b.
    Van Tamelen, E.E., Acc. Chem. Res., 5, 186, 1972CrossRefGoogle Scholar
  14. 8c.
    Turro, N.J., Ramamurthy, V., Katz, T.J., Nouv. J. Chim., 1, 363, 1977Google Scholar
  15. 8d.
    Lechtken, P., Breslow, R., Schmidt, A.H., Turro, N. J., J. Amer. Chem. Soc, 95, 3025, 1973CrossRefGoogle Scholar
  16. 9.
    Ciamician, G, Silber, P., Ber., 33, 2911, 1900Google Scholar
  17. 10.
    For a review, see Scaiano, J.C., J. Photochem., 2, 81, 1973/1974CrossRefGoogle Scholar
  18. 11.
    Cardy, H., Poquet, E., Chaillet, N., Dargeloos, A., Nouv. J. Chim., 2, 603, 1978Google Scholar
  19. 11a.
    Dewar, N.J.S., Doubleday, C., J. Amer. Chem. Soc., 100, 4935, 1978 Formosinho, J.J., J. C. S. Faraday II, 72, 1313, 1976 and following papersCrossRefGoogle Scholar
  20. 12.
    Bigot, B., Sevin, A., Devaquet, A., Angew. Chem. Int. Ed. Engl., submitted for publication.Google Scholar
  21. 13.
    Abuin, E., Lissi, E.A., J. Photochem, 6, 1976/1977Google Scholar
  22. 14.
    Padwa, A., Smolanoff, J., Tremper, A., J. Amer. Chem. Soc., 97, 4682, 1975CrossRefGoogle Scholar
  23. 15.
    Narshinhan, N.S., Heimgartner, H., Jansen, H.J., Schmid, H., Helv. Chim. Acta, 56, 1351, 1973CrossRefGoogle Scholar
  24. 16.
    Wendling, L.A., Bergman, R.G., J. Amer. Chem. Soc., 96, 308, 1974CrossRefGoogle Scholar
  25. 17.
    Bigot, B., Sevin, A., Devaquet, A., J. Amer. Chem. Soc., 100, 6924, 1978CrossRefGoogle Scholar
  26. 18.
    The calculations in references used a minimal basis set ST0–3G [Hehre, W.J., Stewart, R.F., Pople, J.A., J. Chem. Phys., 51, 2657, 1969) and the serie of GAUSSIAN 70 programs [Hehre, W.J., Lathan, J.A., Ditchfield, R., Newton, M. D., Pople, J.A., QCPE 236, Indiana University, Bloomington, Indiana).The CI procedure involves an hundred of selected single and double excited configurations.Google Scholar

Copyright information

© D. Reidel Publishing Company 1980

Authors and Affiliations

  1. 1.Laboratoire de Chimie OrganiqueUniversité Pierre et Marie CurieParis Cedex 05France

Personalised recommendations