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Electronic spectra and structures of organic π-systems

II. SCFMO calculations of five and six-membered heterocyclic systems, quinones, tropone, tropolone and sulphur-containing systems with the variable integrals methods

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Abstract

The variable integrals method II presented in the preceding paper, which needs no guess work in choosing a set of parameters to calculate the electronic spectra of molecules and contains no arbitrary adjusting parameters, is applied to various kinds of nitrogen- or oxygen-containing heteroatomic molecules in order to check the applicability of this method. At the same time the variable integrals method I, a simplified method of the variable integrals method II, is also applied to the same systems and some sulphur-containing molecules. The both methods give similar results and the agreement between theory and experiment is satisfactory.

Zusammenfassung

Die in der vorangehenden Arbeit dargestellte „II. Methode variabler Integrale“ benötigt zur Auswahl eines Parametersatzes zur Berechnung von Molekülspektren keine Abschätzungen oder willkürliche Parameteradjustierungen. Sie wird in der vorliegenden Arbeit auf eine Reihe von Stickstoff oder Sauerstoff enthaltenden Heterocyclen angewendet, um ihre Leistungsfähigkeit zu untersuchen. Die Ergebnisse sind mit denjenigen, die mit der ähnlichen „I. Methode variabler Integrale“ gewonnen wurden, vergleichbar. Zusätzlich werden mit der letzteren Methode einige Schwefel enthaltene Heterozyklen behandelt. Die Übereinstimmung von Theorie und Experiment ist zufriedenstellend.

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Authors and Affiliations

  1. Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University, Japan

    Z. Yoshida & T. Kobayashi

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  1. Z. Yoshida
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  2. T. Kobayashi
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The calculation has been carried out on a HITAC 5020 computer at the computation centre of the University of Tokyo.

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Yoshida, Z., Kobayashi, T. Electronic spectra and structures of organic π-systems. Theoret. Chim. Acta 20, 216–226 (1971). https://doi.org/10.1007/BF00528548

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  • DOI: https://doi.org/10.1007/BF00528548

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