Frontier Configuration Theory of Spin Selection

  • Nicolaos Demetrios Epiotis
Part of the Lecture Notes in Chemistry book series (LNC, volume 34)


The spin selection problem revolves about the determination of the sign and magnitude of the energy difference between two different spin states \( {\Lambda _1}\;and\,{\Lambda _2} \) for a given geometry, g, and a given number of electron pairs, n. For our purposes, g can be either a Hückel AO (HAO) or Möbius AO (MAO) geometry.


Singlet Ground State Spin Multiplicity Topological System Triplet Ground State Lower Singlet 
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. (a)
    Borden, W.T.; Davidson, E.R. Ann. Rev. Phys. Chem. 1979, 30, 125.CrossRefGoogle Scholar
  2. 1. (b)
    Borden, W.T.; Davidson, E.R. Acc. Chem. Res. 1981, 14, 69.CrossRefGoogle Scholar
  3. 2.
    Döhnert, D., Koutecky, J., J. Am. Chem. Soc. 1980, 102, 1789.CrossRefGoogle Scholar
  4. 3. (a)
    Platz, M.S., Burns, J.R., J. Am-Chem-Soc. 1979, 101, 4425.CrossRefGoogle Scholar
  5. (b).
    Rule, M., Matlin, A.R., Hilinski, E.F., Dougherty, D.A., Berson, J.A., J. Am. Chem. Soc. 1979, 101, 5098.CrossRefGoogle Scholar
  6. (c).
    Seeger, D.E., Hilinski, R.F., Berson, J.A., J. Am. Chem. Soc. 1981, 103, 720.CrossRefGoogle Scholar
  7. 4.
    See Figure 13b on p. 142 of Ref, 1,Google Scholar
  8. 5.
    This can be easily proven by using the theoretical procedures described in this work.Google Scholar
  9. 6.
    Wasserman, E.; Hutton, R.S. Acc. Chem. Res. 1977, 10, 27.CrossRefGoogle Scholar
  10. 7.
    Fischer, H.; Murrell, J.N. Theor. Chim. Acta 1963, 1, 464Google Scholar
  11. 8. (a)
    Heilbronner, E., Tetrahedron Lett. 1964, 1923.Google Scholar
  12. (b).
    Zimmerman, H.E. “Quantum Mechanics for Organic Chemists”; Academic Press: New York, 1975.Google Scholar
  13. 9 (a).
    Goddard, III, W.A; Dunning, Jr., T.H.; Hunt, W.J.; Hay, P.J. Acc. Chem. Res. 1973, 6, 368.CrossRefGoogle Scholar
  14. (b).
    Bobrowicz, F.W., Goddard, III W.A., in “Modern Theoretical Chemistry”, Schaefer, III H.F., Ed.; Plenum Press: New York, 1976.Google Scholar
  15. 10.
    Simonetta, M., Raimondi, M., Tantardini, G.F., Int. J. Quant. Chem. 1981, 15, 225.Google Scholar
  16. 11.
    Balint-Kurti, G.G., Karplus, M., in “Orbital Theories of Molecules and Solids”, Ed., March, N.H., Oxford University Press: London, 1974.Google Scholar
  17. 12. (a)
    Simonetta, M., Gianinetta, E., Vandoni, I., J. Chem. Phys. 1968, 48, 1579CrossRefGoogle Scholar
  18. (b).
    Raimondi, M.; Simonetta, M.; Tantardini, G.F. J. Chem. Phys. 1972, 56, 5091.CrossRefGoogle Scholar
  19. 13. (a)
    Gallup, G.A. Int. J. Quant. Chem. 1972, 6, 899CrossRefGoogle Scholar
  20. (b).
    Gallup, G.A. Advan. Quant. Chem. 1973, 7, 113.CrossRefGoogle Scholar
  21. (c).
    Norbeck, J.M., Gallup, G.A., J. Am. Chem. Soc. 1974, 96, 3386.CrossRefGoogle Scholar
  22. (d).
    Gallup, G.A., Norbeck, J.M., J. Am. Chem. Sec. 1975, 97, 970.CrossRefGoogle Scholar
  23. 14. (a)
    Hiberty, P.C.; Leforestier, C. J. Am. Chem. Soc. 1978, 100, 2012.CrossRefGoogle Scholar
  24. (b).
    Hiberty, P.C., Ohanessian, G., J. Am. Chem. Soc. 1982, 104, 66.CrossRefGoogle Scholar
  25. 15.
    Pauncz, R., “Spin Eigenfunctions”, Plenum Press: New York, 1979.Google Scholar
  26. 16.
    Malrieu, J.-P., Maynau, D., J. Am. Chem. Soc. 1982, 104, 3021CrossRefGoogle Scholar
  27. 17.
    Maynau, D., Malrieu, J.-P., ibid. 1982, 104, 3029.Google Scholar
  28. 18.
    Dauben, W.G.; Salem, L.; Turro, N.J. Acc. Chem. Res. 1975, 8, 41.CrossRefGoogle Scholar
  29. 19.
    Yoshioka, Y., Yamaguchi, K., Fueno, T., Theoret. Chim. Acta 1977, 45, 1, and previous papers.Google Scholar
  30. 20 (a).
    Shaik, S.S. J. Am. Chem. Soc. 1981, 103, 3692.CrossRefGoogle Scholar
  31. (b).
    Pross, A., Shaik, S.S., J. Am. Chem. Soc. 1981, 103, 3702.CrossRefGoogle Scholar
  32. (c).
    Shaik, S.S., Pross, A., J. Am. Chem. Soc. 1982, 104, 2708.Google Scholar
  33. 21.
    Harcourt, R.D., “Qualitative Valence-Bond Descriptions of Electron-Rich Molecules” in Lecture Notes in Chemistry, Vol. 30; Springer-Verlag: New York and Berlin, 1982.Google Scholar
  34. 22.
    Herndon, W.C., Ellzey, Jr. M.L., J. Am. Chem. Soc. 1974, 96, 6631.CrossRefGoogle Scholar
  35. 23.
    Randic, M., Mol. Phys. 1977, 34, 849.CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1983

Authors and Affiliations

  • Nicolaos Demetrios Epiotis
    • 1
  1. 1.Department of ChemistryUniversity of WashingtonSeattleUSA

Personalised recommendations