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Investigation of the electronic structures of 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione

Untersuchung der Elektronenstrukturen von 1,4,5-substituierten Derivaten des 1H-Pyrimidin-2-thions (Kurze Mitt.)

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  • Anorganische Und Physikalische Chemie
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Summary

Conformational analyses and quantum chemical calculations were carried out for 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione with the common skeletonI by means of the methods MMP2 and SCF MO LCAO in the CNDO/2 and MNDO approximations. The analysis of the electron density distribution as a function of the nature of the substitutents was performed on the basis of the data obtained.

Zusammenfassung

Für eine Reihe von 1,4,5-substituierten Derivaten des 1H-Pyrimidin-2-thions wurden Konformationsanalysen und quantenmechanische Rechnungen durchgeführt. Als Rechenmethoden wurden das MMP2-Verfahren und die SCF-MO-LCAO-Methode in den CNDO/2- und MNDO-Näherungen benutzt. Die Elektronendichteverteilung der untersuchten Verbindungen wurde in Abhängigkeit von den Substituenten analysiert.

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Authors and Affiliations

  1. Department of Chemistry, Erciyes University, TR-38039, Kayseri, Turkey

    E. Saripinar, I. Yildirim, Y. Güzel & Y. Akçamur

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  1. E. Saripinar
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  2. I. Yildirim
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  3. Y. Güzel
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  4. Y. Akçamur
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Saripinar, E., Yildirim, I., Güzel, Y. et al. Investigation of the electronic structures of 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione. Monatsh Chem 127, 505–512 (1996). https://doi.org/10.1007/BF00807075

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  • DOI: https://doi.org/10.1007/BF00807075

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