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Theoretica chimica acta

, Volume 10, Issue 1, pp 47–64 | Cite as

Electronic structure and spectra of organic molecules

Part IV. The Pariser-Parr-Pople type calculations for purine and some of its 6-substituted derivatives
  • J. S. Kwiatkowski
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Abstract

The Pariser-Parr-Pople method has been used to calculate the π-electronic structures and spectra of 6-fluoro, 6-hydroxy, 6-methoxy, 6-amino, 6-methylamino, 6-dimethylaminopurine and their parent molecule purine. The purine and adenine (6-aminopurine) absorption spectra (singlet-singlet π→π* type transitions) in particular are discussed in greater detail. The correlation among the absorption bands of the molecules in question and their ground state properties are also discussed. The theoretical results for singlet-singlet transition energies agree fairly well with the experimental data.

Keywords

Absorption Spectrum Absorption Band Adenin Theoretical Result Purine 
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

Mit der Methode von Pariser, Parr und Pople werden Struktur und Spektren der π-Elektronensysteme von Purin sowie 6-F-, 6-OH-, 6-OCH3-, 6-NH2-, 6-NHCH3- und 6-N(CH3)2-Purin berechnet, wobei besonderes Gewicht auf spektrale Übergänge von Purin und Adenin gelegt wurde. Ferner wurde die Korrelation der Purin-Spektren mit den Eigenschaften des Grundzustandes untersucht. Die theoretischen Ergebnisse für Singulettübergänge stimmen ziemlich gut mit den experimentellen Daten überein.

Résumé

A l'aide de la méthode Pariser-Parr-Pople nous avons calculé les structures et les spectres électroniques π d'une série de purines (purine, 6-F, 6-OH, 6-OCH3, 6-NH2, 6-NHCH3 et 6-N(CH3)2-purine). L'accent a été mis en particulier sur les bandes d'absorption pour la purine et l'adénine. La corrélation entre les spectres d'absorption électronique et l'état fondamental de purines est étudiée. Les résultats théoriques concernant les énergies des transitions singulet-singulet sont en très bon accord avec les données expérimentales.

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Copyright information

© Springer-Verlag 1968

Authors and Affiliations

  • J. S. Kwiatkowski
    • 1
  1. 1.Department of Experimental PhysicsThe Nicholas Copernicus UniversityToruńPoland

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