Theoretica chimica acta

, Volume 10, Issue 3, pp 231–239 | Cite as

All valence-electrons calculations on purines and pyrimidines

II. An iterative extended Hückel computation
  • A. Pullman
  • E. Kochanski
  • M. Gilbert
  • A. Denis


An iterative extended Hückel calculation (IEHC) has been performed for the purine and pyrimidine bases of the nucleic acids. The results presented concern the electron distribution and the dipole moments, the atomic orbital populations and the “hybridization” ratios, the energies of the molecular orbitals and the ionization potentials. In particular, the relative orders of the dipole moments and of the π-ionization potentials are correctly reproduced but their absolute values are too great.


Physical Chemistry Inorganic Chemistry Organic Chemistry Nucleic Acid Dipole Moment 
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.


Die Purin- und Pyrimidinbasen der NukleinsÄuren wurden mit einer IEHC-NÄherung berechnet. Es werden die Elektronenverteilungen, die Dipolmomente, die AO-Population, die Hybridisierungskonstanten, die MO-Energien und die Ionisationspotentiale angegeben. Die Reihenfolge der Dipolmomente und π-Ionisationspotentiale wird richtig erhalten.


La méthode de Hückel étendue itérative a été utilisée pour l'étude de la structure électronique des bases puriques et pyrimidiques des acides nucléiques. Les résultats présentés concernent la distribution des charges électriques et les valeurs des moments dipolaires, les populations des orbitales atomiques et les constantes d'hybridation, les énergies des orbitales moléculaires et les valeurs des potentiels d'ionisation. En particulier, les valeurs des moments dipolaires et des potentiels d'ionisation π tout en étant dans le bon ordre relatif sont trop élevées en valeur absolue.


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  1. 1.
    Hoffmann, R.: J.chem. Physics 39, 1397 (1964).Google Scholar
  2. 2.
    Allen, L. C., and J. D. Russel: J. chem. Physics 46, 1029 (1967).Google Scholar
  3. 3.
    Hoffmann, R.: J. Amer. chem. Soc. 86, 1259 (1964).Google Scholar
  4. 4.
    Kato, H., T. Yonezawa, K. Morokuma et K. Fukui: Bull. chem. Soc. Japan 87, 1710 (1964).Google Scholar
  5. 5.
    Viste, A., and H. B. Gray: Inorg. Chem. 3, 1113 (1964).Google Scholar
  6. 6.
    Cusachs, L. C., and J. W. Reynolds: J. chem. Physics 43, S 160 (1965).Google Scholar
  7. 7.
    Berthier, G., H. Lemaire, A. Rassat et A. Veillard: Theoret. chim. Acta (Berl.) 3, 213 (1965).Google Scholar
  8. 8.
    Clementi, E., and D. L. Raimondi: J. chem. Physics 38, 2686 (1963).Google Scholar
  9. 9.
    Cusachs, L. C.: J. chem. Physics 43, S 157 (1965).Google Scholar
  10. 10.
    Caroll, D. G., A. T. Armstrong, and S. P. McGlynn: J. chem. Physics 44, 1865 (1966).Google Scholar
  11. 11.
    Rein, R., N. Fukuda, H. Win, G. A. Clarke, and F. Harris: J. chem. Physics 45, 4743 (1966).Google Scholar
  12. 12.
    Denis, A., et M. Gilbert: Theoret. chim. Acta (Berl.), in press.Google Scholar
  13. 13.
    A review is given in A. Pullman, and B. Pullman: Adv. in Quantum Chemistry 5 (1968) (in press).Google Scholar
  14. 14.
    Pullman, A., B. Pullman, and G. Berthier: Compt. Rend. Acad. Sci. Paris 243, 380 (1956).Google Scholar
  15. 15.
    Berthod, H., and A. Pullman: J. Chim. physique 55, 942 (1965).Google Scholar
  16. 16.
    — C. Giessner-Prettre, and A. Pullman: Theoret. chim. Acta (Berl.) 5, 53 (1966).Google Scholar
  17. 17.
    Jordan, F., and B. Pullman: Theoret. chim. Acta (Berl.) 9, 242 (1968).Google Scholar
  18. 18.
    Giessner-Prettre, C., and A. Pullman: Theoret. chim. Acta (Berl.) 9, 279 (1968).Google Scholar
  19. 19.
    Pullman, A.: International symposium on “Electronic Aspects of Biochemistry”. New York Acad. of Sciences, New York, December 1967 (in press).Google Scholar
  20. 20.
    Mulliken, R. S.: J. chem. Physics 23, 1833 (1955).Google Scholar
  21. 21.
    Pullman, A.: “Yale Seminar on σ-electron calculations”, Dec. 1967 (in press).Google Scholar
  22. 22.
    Pople, D. A., and M. Gordon: J. Amer. chem. Soc. 89, 4253 (1967).Google Scholar
  23. 23.
    De Voe, H., and I. Tinoco jr.: J. Molecular Biol. 4, 500 (1962).Google Scholar
  24. 24.
    Clementi, E., H. Clementi, and D. R. Davis: J. chem. Physics 46, 4725 (1967).Google Scholar
  25. 25.
    —: J. chem. Physics 46, 4731 (1967).Google Scholar
  26. 26.
    —: J. chem. Physics 46, 4737 (1967).Google Scholar
  27. 27.
    Lifschitz, C., E. D. Bergmann, and B. Pullman: Tetrahedron Letters 1967, 4583.Google Scholar

Copyright information

© Springer-Verlag 1968

Authors and Affiliations

  • A. Pullman
    • 1
  • E. Kochanski
    • 1
  • M. Gilbert
    • 1
  • A. Denis
    • 1
  1. 1.Institut de Biologie Physico-ChimiqueLaboratoire de Biochimie Théorique, associé au C.N.R.S.Paris 5eFrance

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