Skip to main content
SpringerLink
Log in

INDO-SCPT calculations of the solvent dependence of some carbon-proton spin-spin coupling constants

INDO-SCPT-Rechnungen der Lösungsmittelabhängigkeit einiger C-H-Kopplungskonstanten

  • Anorganische Und Physikalische Chemie
  • Published:
Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Summary

A theoretical study of the effects of non-specific solute-solvent interactions on the directly bonded carbon-proton couplings1 J(C–H), in acetaldehyde, acetone and acrylonitrile is presented. The solvent induced changes in these couplings calculated by an INDO-SCPT procedure incorporating a modified solvaton model are in satisfactory agreement with experiment and show significant improvement over the INDO-FPT calculations using the Klopman-Germer solvaton model.

Zusammenfassung

Es wird eine theoretische Studie zu den nichtspezifischen Lösungsmittelwechselwirkungen auf die Spin-Spin-Kopplungen direkt aneinander gebundener C- und H-Atome von Acetaldehyd, Aceton und Acrylnitril vorgestellt. Die vom Solvens induzierten Änderungen der Kopplungskonstanten werden von der INDO-SCPT-Methode unter Verwendung eines modifizierten Solvationsmodells zufriedenstellend wiedergegeben. Die Übereinstimmung mit den experimentellen Daten ist besser als INDO-FPT-Rechnungen mit dem Klopmann-Germer-Solvaton-Modell.

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. Pullman A. (1976) In: Pullman B., Parr R. (eds.) The New World of Quantum Chemistry (Proceedings of the 2nd International Congress of Quantum Chemistry) Reidel, Dordrecht, pp. 149–187

    Google Scholar 

  2. Tapia O. (1980) In: Daudel R., Pullman A., Salem L., Veillard A. (eds.) Quantum Theory of Chemical Reactions, Vol. 2. Reidel, Dordrecht, pp. 25–72

    Google Scholar 

  3. Tapia O. (1982) In: Ratajczak H., Orville-Thomas W. J. (eds.) Molecular Interactions, Vol. 3. Wiley, New York, pp. 47–117

    Google Scholar 

  4. Tapia O., Goscinski O. (1975) Mol. Phys.29: 1653

    Google Scholar 

  5. Rivail J. L., Rinaldi D. (1976) Chem. Phys.18: 233

    Google Scholar 

  6. Tapia O. (1978) Theoret. Chim. Acta47: 157

    Google Scholar 

  7. Klopman G. (1967) Chem. Phys. Lett.1: 200

    Google Scholar 

  8. Germer H. A. Jr. (1974) Theoret. Chim. Acta34: 145;35: 273

    Google Scholar 

  9. Miertus S., Kysel O. (1977) Chem. Phys.21: 27, 33, 47

    Google Scholar 

  10. Constanciel R., Tapia O. (1978) Theoret. Chim. Acta48: 75

    Google Scholar 

  11. Constanciel R. (1980) Theoret. Chim. Acta54: 123

    Google Scholar 

  12. Contreras R., Aizman A. (1986) Int. J. Quantum Chem., Quantum Chemistry Symposium20: 573

    Google Scholar 

  13. Botrel A., Corre F., Le Beuze A. (1983) Chem. Phys.74: 383

    Google Scholar 

  14. Botrel A., Le Beuze A., Jacques P., Strub H. (1984) J. Chem. Soc., Faraday Trans. II80: 1235

    Google Scholar 

  15. Zuccarello F., Raudino A., Buemi G. (1983) J. Mol. Struct., THEOCHEM93: 265; (1984) J. Mol. Struct., THEOCHEM107: 215

    Google Scholar 

  16. Zuccarello F., Raudino A., Buemi G. (1984) Chem. Phys.84: 209

    Google Scholar 

  17. Ando I., Webb G. A. (1981) Org. Magn. Reson.15: 111, and references therein

    Google Scholar 

  18. Ando I., Nishioka A., Kondo M. (1976) J. Magn. Reson.21: 429

    Google Scholar 

  19. Kondo M., Watanabe S., Ando I. (1979) Mol. Phys.37: 1521

    Google Scholar 

  20. Ando I., Asakura T., Watanabe S. (1981) J. Mol. Struct.76: 93

    Google Scholar 

  21. Ando I., Inoue Y., Watanabe S., Sakamoto Y., Webb G. A. (1984) J. Mol. Liquids27: 179

    Google Scholar 

  22. Witanowski M., Stefaniak L., Na Lamphum B., Webb G. A. (1981) Org. Magn. Reson.16: 57

    Google Scholar 

  23. Shargi S. N., Webb G. A. (1982) Org. Magn. Reson.19: 126

    Google Scholar 

  24. Shargi S. N., Webb G. A. (1982) Org. Magn. Reson.19: 216

    Google Scholar 

  25. Shargi S. N., Webb G. A., Ando I., Watanabe S. (1983) J. Mol. Struct. THEOCHEM91: 325

    Google Scholar 

  26. Pauling L. (1960) The Nature of the Chemical Bond, 3rd Ed. Cornell University Press, Ithaca, p. 260

    Google Scholar 

  27. Blizzard A. C., Santry D. P. (1971) J. Chem. Phys.55: 950

    Google Scholar 

  28. Haigh C. W., Sykes S. (1973) Chem. Phys. Lett.19: 571

    Google Scholar 

  29. Blizzard A. C., Santry D. P. (1973) J. Chem. Phys.58: 4714

    Google Scholar 

  30. Kilb R. W., Lin C. C., Wilson E. B. Jr. (1957) J. Chem. Phys.26: 1695

    Google Scholar 

  31. Swalen J. D., Constain C. C. (1959) J. Chem. Phys.31: 1562

    Google Scholar 

  32. Constain C. C., Stoicheff B. P. (1959) J. Chem. Phys.30: 777

    Google Scholar 

  33. Pople J. A., McIver J. W. Jr., Ostlund N. S. (1968) J. Chem. Phys.49: 2965

    Google Scholar 

  34. Laszlo P. (1967) In: Emsley J. W., Feeney J., Sutcliffe L. H. (eds.) Progress in NMR Spectroscopy, Vol. 3. Pergamon Press, Oxford, p. 231

    Google Scholar 

  35. Barfield M., Johnston M. D. Jr. (1973) Chem. Rev.73: 53

    Google Scholar 

  36. De Jeu W. H., Angad Gaur H., Smidt J. (1965) Rec. Trav. Chim. Pays-Bas84: 1621

    Google Scholar 

  37. Kowalewski J. (1977) In: Emsley J. W., Feeney J., Sutcliffe L. H. (eds.) Progress in NMR Spectroscopy, Vol. 11. Pergamon Press, Oxford, p. 1

    Google Scholar 

  38. Kowalewski J. (1982) In: Webb G. A. (ed.) Annual Reports on NMR Spectroscopy, Vol. 12. Academic Press, New York, p. 81

    Google Scholar 

  39. Scuseria G. E., Conterras R. H. (1981) Theoret. Chim. Acta59: 437

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq

    Kais A. K. Ebraheem

  2. Department of Physics, College of Education, University of Basrah, Basrah, Iraq

    Shaker N. Shargi

  3. Marine Science Centre, University of Basrah, Basrah, Iraq

    Shihab A. Kadum

Authors
  1. Kais A. K. Ebraheem
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Shaker N. Shargi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Shihab A. Kadum
    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

Ebraheem, K.A.K., Shargi, S.N. & Kadum, S.A. INDO-SCPT calculations of the solvent dependence of some carbon-proton spin-spin coupling constants. Monatsh Chem 120, 923–930 (1989). https://doi.org/10.1007/BF00808763

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00808763

Keywords

Search

Navigation