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Theoretical study of the photodimerization of pyrimidine bases

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Abstract

The experimental results are correctly interpreted as from the delocalized model of the transition state and the theory of perturbations. The surfaces of the energy of interaction between both molecules in function of different coordinates of reaction make it possible to discuss the concerted nature of photodimerization and permit the two conjugated systems to be added between carbon atoms 5 and 6 of both molecules.

Zusammenfassung

Die experimentellen Resultate werden mit Hilfe eines delokalisierten Modells des Übergangszustandes und der Störungstheorie richtig interpretiert. Die Energiehyperfläche der Wechselwirkung zwischen den beiden Molekülen als Funktion verschiedener Reaktionskoordinaten erlaubt die Diskussion des konzertierten Ablaufs der Photodimerisation und der Addition der beiden konjugierten Systeme, die zwischen den Kohlenstoffatomen 5 und 6 der beiden Moleküle stattfindet.

Résumé

Les résultats expérimentaux sont correctement interprétés à partir du modèle delocalisé de l'état de transition et de la théorie des perturbations. Les surfaces de l'énergie d'interaction entre les deux molécules en fonction aux différentes coordonnées de réaction permettent de discuter le caractère concerté de la photodimerisation et que l'addition des deux systèmes conjugués se réalise entre les carbones 5 et 6 des deux molécules.

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  1. Instituto de Biologia Fundamental, Universidad Autónoma de Barcelona, Avd. San Antonio Ma Claret 171, Barcelona-13, Spain

    J. Bertran

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Bertran, J. Theoretical study of the photodimerization of pyrimidine bases. Theoret. Chim. Acta 25, 372–381 (1972). https://doi.org/10.1007/BF00526569

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  • DOI: https://doi.org/10.1007/BF00526569

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