Skip to main content
SpringerLink
Log in

Extended Hückel method charge distributions and the chemical shift

  • Commentationes
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

The extended Hückel theory (EHT) is used to calculate the charge distributions in alkanes, halogenated alkanes, and molecules containing methyl and vinyl groups. The charge densities are correlated with 13C, 31P, 19F, 35Cl and 1H, chemical shifts. The correlations are discussed in terms of the α and Β used in the extended Hückel method, and are compared to the results of the self-consistent group orbital and bond electronegativity (SGOBE) method.

Résumé

La théorie Hückel étendue (EHT) est employée pour calculer les distributions de charge des alcanes, des alcanes halogénés, et des molécules avec des groupes méthyle et vinyle. Les densités de charge sont corrélées avec les “chemical shifts” de 13C, 31P, 19F, 35Cl et 1H. Les corrélations sont décrites en termes du α et du Β employés dans la méthode Hückel étendue, et elles sont comparées aux résultats de la méthode autocohérente des orbitales de groupe et de l'électronégativité des liaisons (SGOBE).

Zusammenfassung

Die erweiterte Hückel-Theorie (EHT) wird benutzt, um Ladungsverteilungen in Alkanen, halogenierten Alkanen und Molekülen mit Vinyl- und Methylgruppen zu berechnen. Beziehungen zwischen Ladungsdichte und chemischer Verschiebung von 13C, 31P, 19F, 35Cl und 1H werden aufgestellt. Die Beziehungen werden in den Grö\en α und Β der erweiterten Hückel-Methode diskutiert und mit den Ergebnissen der SGOBE-Methode verglichen.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Baird, N. C., J. M. Sichel, and M. A. Whitehead: (To be published).

  2. Chesnut, D. V., C. J. Fritchie, and H. E. Simmons: J. chem. Physics 42, 1127 (1964).

    Google Scholar 

  3. Fukui, K., H. Kato, and T. Yonezawa: Bull. chem. Soc. Japan 33, 1197, 1201 (1960).

    Google Scholar 

  4. Grant, D. M., and E. G. Paul: J. Am. chem. Soc. 86, 2984 (1964).

    Google Scholar 

  5. Herbison-Evans, D., and R. E. Richards: Mol. Physics 8, 19 (1964).

    Google Scholar 

  6. Hinze, J.: Ph. D. Thesis, University of Cincinnati (1962).

  7. —, and H. H. Jaffe: J. Am. chem. Soc. 84, 540 (1962).

    Google Scholar 

  8. —, M. A. Whitehead, and H. H. Jaffe: J. Am. chem. Soc. 85, 148 (1963).

    Google Scholar 

  9. Hoffmann, R.: J. chem. Physics 39, 1397 (1963); 40, 2745, 2474, 2480 (1964).

    Google Scholar 

  10. Holm, C. H.: J. chem. Physics 26, 707 (1957).

    Google Scholar 

  11. Hruska, F., G. Kotowycz, and T. Schaefer: Canad. J. Chem. 43, 3188 (1965).

    Google Scholar 

  12. Huheey, J. E.: J. physic. Chem. 69, 3284 (1965).

    Google Scholar 

  13. Karplus, M., and T. P. Das: J. chem. Physics 34, 1683 (1961).

    Google Scholar 

  14. —, and J. A. Pople: J. chem. Physics 38, 2803 (1963).

    Google Scholar 

  15. Kato, H., K. Morokuma, T. Yonezawa, and K. Fukui: Bull. chem. Soc. Japan 38, 1749 (1965).

    Google Scholar 

  16. —, T. Yonezawa, K. Morokuma, and K. Fukui: Bull. chem. Soc. Japan 37, 1710 (1964).

    Google Scholar 

  17. Lamb, W. E.: Physic. Rev. 60, 817 (1941).

    Google Scholar 

  18. Lauterbur, P. C.: Ann. N. Y. Acad. Sci. 70, 841 (1958).

    Google Scholar 

  19. - Tetrahedron Letters 1961, 274.

  20. Lohr, L. L., and W. N. Lipscomb: Noble-gas compounds. (Editor: H. H. Hyman). Chicago: Univ. of Chicago Press 1963.

    Google Scholar 

  21. Löwdin, P. O.: J. chem. Physics 18, 365 (1950).

    Google Scholar 

  22. Maciel, G. E.: J. physic. Chem. 69, 1947 (1965).

    Google Scholar 

  23. Meyer, L. H., and H. S. Gutowsky: J. physic. Chem. 57, 481 (1953).

    Google Scholar 

  24. Moore, E. B.: Inorg. Chem. 4, 1084 (1965).

    Google Scholar 

  25. —: J. chem. Physics 43, 503 (1965).

    Google Scholar 

  26. Morokuma, K., H. Kato, T. Yonezawa, and K. Fukui: Bull. chem. Soc. Japan 38, 1264 (1965).

    Google Scholar 

  27. Mulliken, R. S.: J. chem. Physics 23, 1833, 1841 (1955).

    Google Scholar 

  28. —, C. A. Rieke, D. Orloff, and H. Orloff: J. chem. Physics 17, 1248 (1949).

    Google Scholar 

  29. Parr, R. G.: Quantum theory of molecular electronic structure. New York: Benjamin 1964.

    Google Scholar 

  30. Pople, J. A.: Trans. Faraday Soc. 49, 1375 (1953).

    Google Scholar 

  31. —: Proc. Roy. Soc. A 239, 550 (1957).

    Google Scholar 

  32. —: J. chem. Physics 37, 53 (1962).

    Google Scholar 

  33. —: Mol. Physics 7, 301 (1964).

    Google Scholar 

  34. —, W. G. Schneider, and H. J. Bernstein: High resolution nuclear magnetic resonance. New York: McGraw-Hill 1959.

    Google Scholar 

  35. Saika, A., and C. P. Slichter: J. chem. Physics 22, 26 (1954).

    Google Scholar 

  36. Saito, Y.: Canad. J. Chem. 43, 2530 (1965).

    Google Scholar 

  37. Sandorfy, C.: Canad. J. Chem. 33, 1337 (1955).

    Google Scholar 

  38. Skinner, H. O., and H. A. Pritchard: Trans. Faraday Soc. 49, 1254 (1953).

    Google Scholar 

  39. Slater, J. C.: Physic. Rev. 36, 57 (1930).

    Google Scholar 

  40. Spiesecke, H., and W. G. Schneider: Tetrahedron Letters 1961, 468.

  41. — —: J. chem. Physics 35, 722 (1961).

    Google Scholar 

  42. van Wazer, J. R., C. F. Callis, J. N. Shoolery, and R. C. Jones: J. Am. chem. Soc. 78, 5715 (1956).

    Google Scholar 

  43. Whitehead, M. A., and N. C. Baird: (To be published).

  44. — —, and M. Kaplansky: Theoret. chim. Acta 3, 135 (1965).

    Google Scholar 

  45. -, and M. Kaplansky: (To be published).

  46. Wu, T. K., and B. P. Dailey: J. chem. Physics 41, 2796 (1964).

    Google Scholar 

  47. Yoshizumi, H.: Trans. Faraday Soc. 53, 125 (1957).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Theoretical Chemistry Laboratory, McGill University, Montréal 2, Québec

    J. M. Sichel & M. A. Whitehead

Authors
  1. J. M. Sichel
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. M. A. Whitehead
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Sichel, J.M., Whitehead, M.A. Extended Hückel method charge distributions and the chemical shift. Theoret. Chim. Acta 5, 35–52 (1966). https://doi.org/10.1007/BF00527423

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00527423

Keywords

Search

Navigation