Abstract
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.
Zusammenfassung
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.
Résumé
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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This work was supported by grant No. GM-12229 of the U.S. Public Health Service (National Institute of General Medical Sciences).
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Pullman, A., Kochanski, E., Gilbert, M. et al. All valence-electrons calculations on purines and pyrimidines. Theoret. Chim. Acta 10, 231–239 (1968). https://doi.org/10.1007/BF00529343
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DOI: https://doi.org/10.1007/BF00529343