Advertisement

Potential Surface Studies of Open Shell Systems

  • Peter Bischof
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

The high reactivity of radicals makes it extremely difficult to study individual, elementary reaction steps by conventional experimental techniques. There are very often a number of competing reaction pathways which sometimes lead to ambiguous, in some cases even contradictive, interpretations of the obtained results.

Keywords

Saddle Point Potential Energy Surface Activation Enthalpy Intrinsic Reaction Coordinate Standard Entropy 
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.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1).
    M. J. S. Dewar, Chemistry in Britain, 11, 97 (1975).Google Scholar
  2. 2).
    H. Eyring, J. Chem. Phys., 3, 107 (1935).CrossRefGoogle Scholar
  3. 3).
    R. C. Bingham, M. J. S. Dewar and D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975).CrossRefGoogle Scholar
  4. 4).
    R. C. Bingham, M. J. S. Dewar and D. H. Lo, J. Am. Chem. Soc., 97, 1294, 1302, 1307 (1975);CrossRefGoogle Scholar
  5. 4a).
    M. J. S. Dewar, D. H. Lo and C. A. Ramsden, J. Am. Chem. Soc., 97, 1311 (1975).CrossRefGoogle Scholar
  6. 5).
    M. J. S. Dewar, J. A. Hashmall and C. G. Venier, J. Am. Chem. Soc., 90, 1953 (1968).CrossRefGoogle Scholar
  7. 6).
    P. Bischof, J. Am. Chem. Soc., 98, 6844 (1976).CrossRefGoogle Scholar
  8. 7).
    Experimental results taken from G. Herzberg, “Spectra of Diatomic Molecules”, Van Nostrand, Princeton, N. J., 1950.Google Scholar
  9. 8).
    M. J. S. Dewar and G P. Ford, J. Am. Chem. Soc., 99, 1685 (1977).CrossRefGoogle Scholar
  10. 9).
    W. A. Lathan, W. J. Hehre and J. A. Pople, J. Am. Chem. Soc., 92, 808 (1971).Google Scholar
  11. 10).
    See for example: R. Fletcher, “Optimization”, Acad. Press, London (1969).Google Scholar
  12. 11).
    R. Fletcher and M J. D. Powell, Comput. J., 6, 163 (1963).CrossRefGoogle Scholar
  13. 12).
    E. B. Wilson, J. C. Decius and P. C. Cross, “Molecular Vibrations”, McGraw Hill,N.Y. 1955.Google Scholar
  14. 13).
    P. Pulay, Molec Phys., 17, 197 (1969).CrossRefGoogle Scholar
  15. 14).
    F. N. Godnew, “Berechnungen thermodynamischer Funktionen aus Moleküldaten”, Deutscher Verlag der Wissenschaften, Berlin (1963).Google Scholar
  16. 15).
    H. E. O’Neal and S. W. Benson in J. K. Kochi, “Free Radicals”, Vol. II, 275 (1973), J. Wiley & Sons, N.Y. 1973.Google Scholar
  17. 16).
    P. Bischof, Tetrahedron Lett., 15, 1291 (1979).Google Scholar
  18. 17).
    J. W. McIver Jr. and A. Komornicki, J. Am. Chem. Soc., 94, 2625 (1972).CrossRefGoogle Scholar
  19. 18).
    K. Fukui, S. Kato and H. Fujimoto, J. Am. Chem. Soc., 97, 1 (1975).CrossRefGoogle Scholar
  20. 19).
    B. Giese and K. Jay, Chem. Ber., 110, 1364 (1977).CrossRefGoogle Scholar
  21. 20).
    B. Giese, private communication.Google Scholar
  22. 21).
    R. B. Woodward and R. Hoffmann, “The Conservation of Orbital Symmetry”, Verlag Chemie, Weinheim, 1970.Google Scholar
  23. 22).
    H. C. Longuet-Higgins and E. W. Abrahamson, J. Am. Chem. Soc., 87, 2045 (1965).CrossRefGoogle Scholar
  24. 23).
    P. Bischof, J. Am. Chem. Soc., 99, 8145 (1977).CrossRefGoogle Scholar
  25. 24).
    R. Sustmann and D. Brandes, Tetrahedron Lett., 1791 (1976).Google Scholar
  26. 25).
    P. Bischof, unpublished results.Google Scholar
  27. 26).
    M. Julia, Pure Appl. Chem., 15, 167 (1967);CrossRefGoogle Scholar
  28. 26a).
    J. Julia, Accounts Chem. Res., 4, 386 (1971);CrossRefGoogle Scholar
  29. 26b).
    C. Walling, J. H. Cooley, A. A. Ponaras, and E. J. Racah, J. Am. Chem. Soc., 88, 5361 (1966), and references cited thereinCrossRefGoogle Scholar
  30. 27).
    V. Bonacic-Koutecky, J. Koutecky and L. Salem, J. Am. Chem. Soc., 99, 842 (1977);CrossRefGoogle Scholar
  31. 27a).
    M. J. S. Dewar and S. Olivella, J. Am. Chem. Soc., 100, 5290 (1978), and references cited therein.CrossRefGoogle Scholar
  32. 28).
    See for example B. Giese and J. Meixner, Tetrahedron Lett., 22, 2779 (1977).CrossRefGoogle Scholar
  33. 29).
    D. J. Edge and J. K. Kochi, J. Am. Chem. Soc., 94, 7695 (1972).CrossRefGoogle Scholar
  34. 30).
    J. W. Wilt in J. K. Kochi “Free Radicals”, Vol. I, J. Wiley & Sons, New York (1973).Google Scholar
  35. 31).
    P. Bischof, submitted for publication.Google Scholar
  36. 32).
    W. J. Hehre, J. Am. Chem. Soc., 95, 2643 (1973).CrossRefGoogle Scholar
  37. 33).
    L. Libit and R. Hoffmann, J. Am. Chem. Soc., 96, 1370 (1974).CrossRefGoogle Scholar
  38. 34).
    A. D. Walsh, Nature, 159, 167, 712 (1947).CrossRefGoogle Scholar
  39. 35).
    A summary of related data are cited in H. E. O’Neal and S. W. Benson in J. K. Kochi, “Free Radicals”, Vol. II, 275 (1973), J. Wiley & Sons, N.Y. 1973.Google Scholar
  40. 36).
    M. H. Wood, Chem. Phys. Lett., 24, 239 (1974).CrossRefGoogle Scholar
  41. 37).
    G. Friedrich and P. Bischof, to be published.Google Scholar

Copyright information

© Plenum Press, New York 1980

Authors and Affiliations

  • Peter Bischof
    • 1
  1. 1.Institut für Organische Chemie der THDDarmstadtGermany

Personalised recommendations