Theoretica chimica acta

, Volume 42, Issue 4, pp 293–301 | Cite as

Excited states of phenyl carbonyl compounds

  • Jacqueline Langlet
  • Philippe Gacoin
Original Investigations


In an attempt to clarify the origin of the dual phosphorescence in phenyl alkyl ketones, we have made some calculation (within the C.I.P.S.I. method in an excitonic scheme) to elucidate the conformation of both ground states and excited states of propiophenone. Our calculations have shown the presence of two stable isomers in the ground state, first n → π* state, and first π → π* singlet and triplet states. So our work suggests that the origin of the dual phosphorescence of propiophenone could be related to the conformational change of the molecule in the n → π* state, because the most stable conformations in the n → π* state and in the ground state are different.

Key words

Phenyl alkyl ketones, dual phosphorescence in ∼ Propiophenone 


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  1. 1.
    Yang, N. C., Murov, S. L.: J. Chem. Phys. 45, 4358 (1966)Google Scholar
  2. 2.
    Lamola, A. A.: J. Chem. Phys. 47, 4810 (1967)Google Scholar
  3. 3.
    Raugh, R. D., Leermakers, P. A.: J. Am. chem. Soc. 90, 2246 (1968)Google Scholar
  4. 4.
    Yang, N. C., Dusenbery, R.: Mol. Photochem. 1, 159 (1969)Google Scholar
  5. 5.
    Kanda, Y., Stanislaus, J., Lim, E. C.: J. Am. Chem. Soc. 91, 5085 (1969)Google Scholar
  6. 6.
    Wagner, P. J., May, M. J., Haug, A., Graber, D. R.: J. Am. Chem. Soc. 92, 5269 (1970)Google Scholar
  7. 7.
    Long, M. E., Li, Y. M., Lim, E. C.: Mol. Photochem. 3, 221 (1971)Google Scholar
  8. 8.
    Wagner, P. J., May, M. J., Haug, A.: Chem. Phys. Letters 13, 545 (1972)Google Scholar
  9. 9.
    Koyanagi, M., Zwarich, R. J., Goodman, L.: J. Chem. Phys. 96, 3044 (1972)Google Scholar
  10. 10.
    Kanamaru, N., Long, M. E., Lim, E. C.: Chem. Phys. Letters 26, 1 (1974)Google Scholar
  11. 11.
    Gacoin, P.: C.R. Acad. Sc. Paris t269, Série B-86 (1969)Google Scholar
  12. 12.
    Langlet, J., Gacoin, P.: submitted to Theoret. Chim. Acta (Berl.) for publicationGoogle Scholar
  13. 13.
    Koyanagi, M., Goodman, L.: Chem. Phys. Letters 21, 1 (1973)Google Scholar
  14. 14.
    Shimanouchi, T., Abe, Y., Mikami, M.: Spectrochem. Acta 24A, 1037 (1968)Google Scholar
  15. 15.
    Abe, M. M., Kuchitsu, K., Shimanouchi, T.: J. Mol. Structure 4, 245 (1969)Google Scholar
  16. 16.
    Huron, B., Malrieu, J. P., Rancurel, P.: J. Chem. Phys. 58, 5745 (1973)Google Scholar
  17. 17.
    Simpson, W. T.: J. Am. Chem. Soc. 73, 5363 (1951)Google Scholar
  18. 18.
    Murrell, J. N.: J. Chem. Phys. 37, 1162 (1962)Google Scholar
  19. 19.
    Langlet, J., Malrieu, J. P.: Theoret. Chim. Acta (Berl.) 27, 223 (1972); Langlet, J., Malrieu, J. P.: Theoret. Chim. Acta (Berl.) 30, 59 (1973)Google Scholar
  20. 20.
    Pople, J. A., Segal, G. A.: J. Chem. Phys. 44, 3289 (1966)Google Scholar
  21. 21.
    Diner, S., Malrieu, J. P., Claverie, P.: Theoret. Chim. Acta (Berl.) 13, 118 (1969); Diner, S., Malrieu, J. P., Jordan, F., Gilbert, M.: Theoret. Chim. Acta (Berl.) 15, 100 (1969); Jordan, F., Gilbert, M., Malrieu, J. P., Pincelli, U.; Theoret. Chim. Acta (Berl.) 15, 211 (1969)Google Scholar

Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Jacqueline Langlet
    • 1
  • Philippe Gacoin
    • 2
  1. 1.Institut de Biologie Physico-ChimiqueLaboratoire de Biochimie Théorique associé au C.N.R.SParisFrance
  2. 2.Groupe de Physique MoléculaireEcole PolytechniqueParisFrance

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