Advertisement

Theoretica chimica acta

, Volume 43, Issue 4, pp 287–297 | Cite as

Linear combination of hybrid orbitals: Acyclic alkanes

  • Reuven Pasternak
  • Amatzya Y. Meyer
Original Investigations

Abstract

A LCHO SCF-CI semiempirical scheme is formulated for compounds of carbon and hydrogen, and far-UV transition energies computed for a number of acyclic alkanes. The type of spectral bands (CH → CH*, etc.) and symmetries of subbands are assigned, and their dependence on conformation and branching discussed. It is argued that, for pentanes and higher alkanes, spectral quantities can be estimated from data on the lower alkanes.

Key words

Hybrids, linear combination of ∼ Saturated organic compounds, MO treatment of ∼ Spectra, far ultraviolet 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Meyer, A. Y., Pasternak, R.: Theoret. Chim. Acta (Berl.) 33, 215 (1974)Google Scholar
  2. 2.
    See, for example: Del Bene, J., Jaffé, H. H.: J. Chem. Phys. 48, 1807, 4050, 49, 1221, 50, 1126 (1968); Ellis, R. L., Kuehnlenz, G., Jaffé, H. H.: Theoret. Chim. Acta (Berl.) 26, 131 (1972); Yoshida, Z. L, Kobayashi, T.: J. Chem. Phys. 58, 334, 59, 3444 (1973); Maggiora, G. M., Weimann, L. J.: Chem. Phys. Letters 22, 297 (1973); Tinland, B., Guglielmetti, R., Chalvet, O.: Tetrahedron 29, 665 (1973)Google Scholar
  3. 3.a)
    Salahub, D. R., Sandorfy, C.: Theoret. Chim. Acta (Berl.) 20, 227 (1971);Google Scholar
  4. 3.b)
    Salahub, D. R.: Theoret. Chim. Acta (Berl.) 22, 330 (1971) and previous papersGoogle Scholar
  5. 4.
    Coulson, C. A., Kearsley, M. J.: Proc. Roy. Soc. (London) A241, 433 (1957).Google Scholar
  6. 5.
    Fukui, K., in: Sinanoğlu, O. (Ed.): Modern quantum chemistry, Istanbul lectures, Vol. 1, p. 49. New York: Academic Press 1965.Google Scholar
  7. 5.a)
    Fukui, K., in: Sinanoğlu, O. (Ed.): Modern quantum chemistry, Istanbul lectures, Vol. 1, New York: Academic Press 1965 p. 56Google Scholar
  8. 6.a)
    Sandorfy, C.: Can. J. Chem. 33, 1337 (1955);Google Scholar
  9. 6.b)
    Katagiri, S., Sandorfy, C.: Theoret. Chim. Acta (Berl.) 4, 203 (1966)Google Scholar
  10. 7.
    Åsbrink, L., Fridh, C., Lindholm, E., in Sandorfy, C., Ausloos, P. J., Robin, M. B. (Eds.): Chemical spectroscopy and photochemistry in the vacuum-ultraviolet, p. 247. Dordrecht: Reidel 1974Google Scholar
  11. 8.
    Randić, M., Maksić, Z. B.: Chem. Rev. 72, 43 (1972)Google Scholar
  12. 9.
    Meaume, M. T., Odiot, S., Brigot, N.: Compt. Rend. Acad. Sci. (Paris) 272, 591 (1971)Google Scholar
  13. 10.
    Coulson, C. A.: Valence, reprinted with further corrections. Oxford: Oxford University Press 1969Google Scholar
  14. 11.
    Meyer, A. Y.: Theoret. Chim. Acta (Berl.) 9, 401 (1968); Meyer, A. Y., Goldblum, A.: Israel J. Chem. 11, 791 (1974)Google Scholar
  15. 12.
    Meyer, A. Y.: Theoret. Chim. Acta (Berl.) 22, 271 (1971)Google Scholar
  16. 13.
    Meyer, A. Y., Muel, B., Kasha, M.: Chem. Commun. 401 (1962); J. Mol. Spectry. 43, 262 (1972)Google Scholar
  17. 14.
    Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974.Google Scholar
  18. 14.a)
    Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 24;Google Scholar
  19. 14.b)
    Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 125;Google Scholar
  20. 14.c)
    Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 133;Google Scholar
  21. 14.d)
    Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 132Google Scholar
  22. 15.
    Wertz, D. H., Allinger, N. L.: Tetrahedron 30, 1579 (1974)Google Scholar
  23. 16.
    Kutzelnigg, W., Del Re, G., Berthier, G.: Fortschr. Chem. Forsch. 22, 1 (1971)Google Scholar
  24. 17.
    Meyer, A. Y., Pasternak, R., Sterling, J., Lander, N., Mechoulam, R.: Tetrahedron, in pressGoogle Scholar
  25. 18.
    Roothaan, C. C. J.: J. Chem. Phys. 19, 1445 (1951)Google Scholar
  26. 19.
    Meyer, A. Y.: J. Chim. Phys. 69, 112 (1972)Google Scholar
  27. 20.
    Pitzer, R. M.: J. Chem. Phys. 46, 4871 (1967)Google Scholar
  28. 21.
    Berthod, H., Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.) 5, 53 (1966)Google Scholar
  29. 22.
    Skinner, H. A., Pritchard, H. O.: Trans. Faraday Soc. 49, 1254 (1953)Google Scholar
  30. 23.
    Trindle, C., Sinanoğlu, O.: J. Am. Chem. Soc. 91, 853 (1969)Google Scholar
  31. 24.
    Moccia, R.: J. Chem. Phys. 40, 2164 (1964)Google Scholar
  32. 25.
    Pitzer, R. M., Lipscomb, W. N.: J. Chem. Phys. 39, 1995 (1963)Google Scholar
  33. 26.
    Palke, W. E., Lipscomb, W. N.: J. Am. Chem. Soc. 88, 2384 (1966)Google Scholar
  34. 27.
    Pople, J. A., Segal, G. A.: J. Chem. Phys. 44, 3289 (1966)Google Scholar
  35. 28.
    Baker, A. D., Baker, C., Brundle, C. R., Turner, D. W.: J. Mass Spectry. Ion Phys. 1, 285 (1968)Google Scholar
  36. 29.
    Duke, B. J., in: Specialist periodical reports, Theoret. Chem. 2, 159 (1975), p. 201Google Scholar
  37. 30.
    Montagnani, R., Riani, P., Salvetti, O.: Theoret. Chim. Acta (Berl.) 32, 161 (1973)Google Scholar
  38. 31.
    Sandorfy, C.: J. Mol. Struct. 19, 183 (1973)Google Scholar
  39. 32.
    Synder, L. C., Basch, H.: Molecular wave functions and properties, tabulated from SCF calculations in a Gaussian basis. New York: Wiley 1972Google Scholar
  40. 33.
    Raymonda, J. W., Simpson, W. T.: J. Chem. Phys. 47, 430 (1967)Google Scholar
  41. 34.
    Allinger, N. L., Miller, M. A., VanCatledge, F. A., Hirsch, J. A.: J. Am. Chem. Soc. 89, 4345 (1967)Google Scholar
  42. 35.
    Jørgensen, C. K.: Acta Chem. Scand. 8, 1495 (1954)Google Scholar
  43. 36.
    Sandorfy, S., in: Sinanoğlu, O., Wiberg, K. B. (Eds.): Sigma molecular orbital theory, p. 130. New Haven: Yale University Press 1970Google Scholar
  44. 37.
    Pullman, B.: Israel J. Chem. 14, 69 (1975)Google Scholar
  45. 38.
    Engler, E. M., Andose, J. D., Schleyer, P. von R.: J. Am. Chem. Soc. 95, 8005 (1973)Google Scholar
  46. 39.
    Freed, K. F.: Chem. Phys. Letters 15, 331 (1972); id.: Chem. Phys. 3, 463 (1974)Google Scholar
  47. 40.
    Wilde, D. J.: Optimum seeking methods. Englewood Cliffs.: Prentice-Hall 1964Google Scholar

Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Reuven Pasternak
    • 1
  • Amatzya Y. Meyer
    • 1
  1. 1.Department of Organic ChemistryHebrew UniversityJerusalemIsrael

Personalised recommendations