Theoretica chimica acta

, Volume 37, Issue 2, pp 89–104 | Cite as

Molecular structure, quadrupole splitting, and magnetic susceptibility of iron in deoxygenated myoglobin and hemoglobin

  • Alfred Trautwein
  • Reinhart Zimmermann
  • Frank E. Harris
Commentationes

Abstract

For three stereo-structural models of deoxymyoglobin (Mb) and deoxyhemoglobin (Hb) we derive electronic configurations and their mutual spin-orbit coupling. From the temperature dependent molecular electric field gradient (EFG) tensor we calculate temperature dependent quadrupole splittings, ΔEq(T), asymmetry parameters, η(T), and orientations of the EFG component Vzz(T) with respect to the heme group. Comparing theoretical and experimental data we find a molecular electronic structure, which then is used to compute temperature dependent magnetic susceptibilities, χ(T). Theoretical and experimental χ(T) data are in reasonable agreement. From the consistency of our model calculations with experimental results we conclude that iron in Mb and Hb probably is pentacoordinated and considerably out of the heme plane by 0.4–0.8 Å.

Key words

Myoglobin, deoxygenated, quadrupole splitting Hemoglobin, deoxygenated, quadrupole splitting 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Ingalls,R.: Phys. Rev. 133, A 787 (1964)Google Scholar
  2. 2.
    Eicher,H., Trautwein,A.: J. Chem. Phys. 50, 2540 (1969)Google Scholar
  3. 2.a)
    Spiering,H., Zimmermann,R., Ritter,G.: Phys. Stat. Sol. (b) 62, 123 (1974)Google Scholar
  4. 3.
    Eicher,H., Trautwein,A.: J. Chem. Phys. 52, 932 (1970)Google Scholar
  5. 4.
    Trautwein,A., Eicher,H., Mayer,A.: J. Chem. Phys. 52, 2473 (1970)Google Scholar
  6. 5.
    Trautwein,A., Eicher,H., Mayer,A., Alfsen,A., Waks,M., Beuzard,Y., Rosa,J.: J. Chem. Phys. 53, 963 (1970)Google Scholar
  7. 6.
    Groves,J.: To be publishedGoogle Scholar
  8. 7.
    Ok,H.N.: Phys. Rev. B 4, 3870 (1971)Google Scholar
  9. 8.
    Ganiel,U., Shtrikman,S.: Phys. Rev. 177, 503 (1969)Google Scholar
  10. 9.
    Perkins,H.K., Hazony,Y.: Phys. Rev. B 5, 7 (1972)Google Scholar
  11. 10.
    Zerner,H., Gouterman,M., Kobayashi,H.: Theoret. Chim. Acta (Berl.) 6, 363 (1966)Google Scholar
  12. 11.
    Koenig,D.F.: Acta Cryst. 18, 663 (1965)Google Scholar
  13. 12.
    Muirhead,H., Greer,J.: Nature 228, 516 (1970)Google Scholar
  14. 13.
    Trautwein,A., Harris,F.E.: Theoret. Chim. Acta (Berl.) 30, 45 (1973)Google Scholar
  15. 14.
    Trautwein, A., Kreber, E., Gonser, U., Harris, F.E.: J. Phys. Chem. Sol. (in press)Google Scholar
  16. 15.
    Trautwein,A., Harris,F.E.: Phys. Rev. B 7, 4755 (1973)Google Scholar
  17. 16.
    Sharma,R.R.: Phys. Rev. Letters 26, 563 (1971)Google Scholar
  18. 17.
    Weissbluth,M., Maling,J.E.: J. Chem. Phys. 47, 4166 (1967)Google Scholar
  19. 18.
    Clementi,E.: I.B.M. J. Res. Develop. Suppl. 9, 2 (1965)Google Scholar
  20. 19.
    Sternheimer,R.M.: Phys. Rev. 130, 1423 (1963)Google Scholar
  21. 20.
    de Vries,J.L.K.F., Kreijzers,C.P., de Boer,F.: Inorg. Chem. 11, 1343 (1972)Google Scholar
  22. 21.
    Rein,R., Clarke,G. A., Harris,F.E.: Quantum aspects of heterocyclic compounds in chemistry and biochemistry. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, II. Israel Academy of Sciences and Humanities, Jerusalem 1970Google Scholar
  23. 22.
    Trautwein, A., Maeda,Y., Harris, F.E., Formanek,H.: Theoret. Chim. Acta (Berl.) (in press)Google Scholar
  24. 23.
    Griffith,J. S.: The theory of transition metal ions. Cambridge: University Press 1964Google Scholar
  25. 24.
    Atkins,P.W., Child,M.S., Phillips,C.S.G.: Tables for group theory. Oxford: Oxford University Press 1970Google Scholar
  26. 25.
    Eicher,H., Parak,F., Bade, D., Tejada,X., Kalvius,G. M.: In: Proceedings of the application of the Mössbauer Effect. Bendor, France, Sept. 2–6, 1974.Google Scholar
  27. 26.
    Trautwein,A., Maeda,Y., Gonser,U., Parak,F., Formanek,H.: Proceedings of the 5th international conference in Mössbauer spectroscopy. Bratislava, CSSR, Sept. 1973Google Scholar
  28. 26].a)
    Gonser,U., Maeda,Y., Trautwein, A., Parak, F., Formanek,H.: Z. Naturforsch, (in press)Google Scholar
  29. 27.
    Orbach,R.: Proc. Roy. Soc. (London) A 264, 458 (1961)Google Scholar
  30. 28.
    König,E., Ritter,G.: In: Gruverman (Ed.): Mössbauer effect methodology, Vol. 9. 1974Google Scholar
  31. 28.a)
    König,E., Ritter,G., Zimmermann,R.: J. Chem. Phys. (in press)Google Scholar
  32. 29.
    Lang,G., Marshall,W.: Proc. Phys. Soc. 87, 3 (1966)Google Scholar
  33. 30.
    Alpert,Y., Maeda,Y., Trautwein,A.: Unpublished resultsGoogle Scholar
  34. 31.
    Nakano,N., Otsuka,J., Tasaki,A.: Biochim. Biophys. Acta 236, 222 (1971)Google Scholar
  35. 32.
    Nobbs,C.L., Watson,H.C., Kendrew,J.C.: Nature 209, 339 (1966)Google Scholar

Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Alfred Trautwein
    • 1
    • 4
  • Reinhart Zimmermann
    • 2
  • Frank E. Harris
    • 3
  1. 1.Fachbereich Angewandte PhysikUniversität des SaarlandesSaarbrückenW-Germany
  2. 2.Physikalisches Institut IIUniversität ErlangenW-Germany
  3. 3.Department of PhysicsUniversity of UtahSalt Lake City
  4. 4.Fachbereich 12-1 Angewandte Physik Universität des SaarlandesSaarbrücken 11Federal Republic of Germany

Personalised recommendations