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Theoretica chimica acta

, Volume 9, Issue 4, pp 279–287 | Cite as

All valence-electrons calculations of the biological purines and pyrimidines

I. CNDO calculation
  • C. Giessner-Prettre
  • A. Pullman
Commentationes

Abstract

A calculation of the electronic structure of the bases of DNA has been performed by an SCF procedure including simultaneously all the valence electrons. The results are analyzed and compared to those of previous calculations made in the π electron approximation.

Keywords

Dipole Moment Uracil Thymine Valence Electron Guanine Cytosine 
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.

Zusammenfassung

Die Elektronenstrukturen der DNA-Basen werden mit einer SCF-Methode unter Einschluß aller Valenzelektronen untersucht. Die Ergebnisse werden mit denen reiner π-Rechnungen verglichen.

Résumé

Un calcul de la structure électronique des bases de l'acide déoxyribonucléique a été effectué par un procédé self-consistent traitant tous les électrons de valence simultanément. Les résultats sont analysés et comparés à ceux de calculs antérieurs faits dans l'approximation de la séparation σ-π.

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Copyright information

© Springer-Verlag 1968

Authors and Affiliations

  • C. Giessner-Prettre
    • 1
  • A. Pullman
    • 1
  1. 1.Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Quantiqueassocié au CNRSParis 5e

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