Journal of Structural Chemistry

, Volume 41, Issue 2, pp 194–199 | Cite as

Density functional calculation for ozone-ethylene complexes

  • N. F. Tyupalo
  • I. I. Zakharov
  • O. I. Kolbasina
  • G. M. Zhidomirov
  • V. I. Avdeev


The density functional method (exchange correlation functional Becke3LYP) is used to calculate the potential energy profiles for the reaction of ozone with ethylene. It is shown that “direct” epoxidation of the C = C double bond demands high activation energy and is unlikely for both themwchemical and photochemical reactions of ozonolysis.


Ozone Density Functional Theory Epoxidation Tartaric Acid Ozonolysis 
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.
    S. D. Razumovskii and G. E. Zaikov,Ozone and Its Reactions with Organic Compounds [in Russian], Nauka, Moscow (1974).Google Scholar
  2. 2.
    G. Marcelin and P. R. Brooks,J. Am. Client. Soc,97, 1710–1715 (1975).CrossRefGoogle Scholar
  3. 3.
    R. Atkinson, B. J. Finlayson, and J. N. Pitts,ibid. 95, 7592–7599 (1973).CrossRefGoogle Scholar
  4. 4.
    B. J. Finlayson, J. N. Pitts, and R. Atkinson,ibid.,96, 5356–5367 (1974).CrossRefGoogle Scholar
  5. 5.
    C. W. Gillies, J. Z. Gillies, R. D. Suenram, et al.,ibid.,113, 2412–2421 (1991).CrossRefGoogle Scholar
  6. 6.
    S. Jonnalagadda, S. Chan, J. Carrido, et al.,ibid.,117, 562–563 (1995).CrossRefGoogle Scholar
  7. 7.
    Y. Nakano, S. Saito, and Y. Morino.Bull. Chem. Soc. Jpn.,43 368–371 (1970).CrossRefGoogle Scholar
  8. 8.
    V. M. Rayon and J. A. Sordo,Theor. Chem. Acc,99, 68–70 (1998).Google Scholar
  9. 9.
    H. M. Rohmer and B. Roos,J. Am. Chem. Soc,97, 2025–2030 (1975).CrossRefGoogle Scholar
  10. 10.
    N. F. Tyupalo, V. Beloborodov, and Yu. B. Vysotskii,Dokl. Akad. Nauk SSSR,269. 377–380 (1983).Google Scholar
  11. 11.
    N. F. Tyupalo and Yu. B. Vysotskii,Zh. Org. Khim.,23, 1477–1480 (1987).Google Scholar
  12. 12.
    N. F. Tyupalo,Abstracts of Papers from the 2nd All-Union Symposium on Organic Synthesis. Moscow (1976), pp. 74–75.Google Scholar
  13. 13.
    N. F. Tyupalo and N. V. Bernashevskii.Dokl. Akad. Nauk SSSR,253. 896–898 (1980).Google Scholar
  14. 14.
    N. F. Tyupalo and A. F. Dmitruk,Dokl. Akad. Nauk USSR, Sei: B, No. 11, 51–55 (1986).Google Scholar
  15. 15.
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al.,GAUSSIAN-92IDFT, Revision G.2, Gaussian Inc., Pittsburgh (1993).Google Scholar
  16. 16.
    T. H. Dunning,J. Chem. Phys.,53. 2823–2840 (1970).CrossRefGoogle Scholar
  17. 17.
    C. Möller and M. S. Plesset,Phys. Rev.,46, 618–635 (1934).CrossRefGoogle Scholar
  18. 18.
    I. I. Zakharov, O. I. Kolbasina, T. N. Semenyuk. et al.,Zh. Stivkt. Khim.. 31, No. 2. 28–32 (1992).Google Scholar
  19. 19.
    I. I. Zakharov, O. I. Kolbasina. T. N. Semenyuk, et al.,ibid. ,34, No. 2, 26–30 (1992).Google Scholar
  20. 20.
    E. K. U. Gross and R. M. Drezier (eds.).Density Functional Theory, NATO ASI Series, Ser: B: Physics, Vol. 337, Plenum, New York (1995).Google Scholar
  21. 21.
    A. D. Becke.J. Chem. Phys.,98. 5648–5662 (1993).CrossRefGoogle Scholar
  22. 22.
    C. Lee, W. Yang, and R. G. Parr,Phys. Rev. B. 37, 785–797 (1988).CrossRefGoogle Scholar
  23. 23.
    K. S. Krasnov, N. V. Filippenko, V. A. Bobkova. et al..Molecular Constants of Inorganic Compounds, Khimiya, Leningrad (1979).Google Scholar
  24. 24.
    I. I. Zakharov and G. M. Zhidomirov,Zh. Strukt. Khim.,27, No. 4. 3–10 (1986).Google Scholar
  25. 25.
    J. Z. Gillies, C. W. Gillies. R. D. Suenram, et al...J. Am. Chem. Soc. 110, 7991–7999 (1988).CrossRefGoogle Scholar
  26. 26.
    J. Z. Gillies. C. W. Gillies, R. D. Suenram. et al.,ibid.,113. 2412–2421 (1991).Google Scholar
  27. 27.
    S. Roszak. R. J. Buenker, P. C. Hariharan, et al..Chem. Phys.,147. 13–18 (1990).CrossRefGoogle Scholar
  28. 28.
    I. I. Moiseev.Izv. Ross. Akad. Nauk, Sci: Khim. No. 3. 578–588 (1995).Google Scholar
  29. 29.
    D. L. Bogan. R. S. Sheinson. and F. W. Williams,.J. Am. Chem. Soc,98, 1034–1039 (1976).CrossRefGoogle Scholar
  30. 30.
    N. N. Semenov,On Chemical Kinetics and Reactivity Problems [in Russian], Izd-vo AN SSSR, Moscow (1958).Google Scholar

Copyright information

© Kluwer Academic/Plenum Publishers 2000

Authors and Affiliations

  • N. F. Tyupalo
    • 1
    • 2
  • I. I. Zakharov
    • 1
    • 2
  • O. I. Kolbasina
    • 1
    • 2
  • G. M. Zhidomirov
    • 1
    • 2
  • V. I. Avdeev
    • 1
    • 2
  1. 1.Severodonetsk Technological InstituteSeverodonetskUkraine
  2. 2.Institute of Catalysis, Siberian BranchRussian Academy of SciencesNovosibirskRussia

Personalised recommendations