Abstract
The charge-transfer complex system between benzene and p-benzoquinone is treated as a single conjugated system of π-electrons and its π electron states are calculated by the Variable Integrals Method II. For three models of the charge-transfer complex, potential energy curves, stabilization energies, orbital energy diagrams, electron densities, bond orders, dipole moment and electronic transition energies are discussed. The agreement between theory and experiment is satisfactory as for as the electronic spectra are concerned.
Zusammenfassung
Der Ladungsübertragungs-Komplex zwischen Benzol und p-Benzochinon wird als ein einziges konjugiertes π-Elektronensystem behandelt. Seine π-Elektronenzustände werden nach der „Methode II der Variablen Integrale“ berechnet. Für drei Modelle des Komplexes werden die Potentialkurven, die Stabilisierungsenergien, die Diagramme der Orbitalenergien, die Elektronendichten, die Bindungsordnungen, die Dipolmomente sowie die elektronischen Übergangsenergien untersucht. Die Übereinstimmung mit dem Experiment ist für die Elektronenspektren zufriedenstellend.
Résumé
Calcul des états électroniques π par la méthode des intégrales variables II pour le complexe de transfert de charge entre le benzène et la p-benzoquinone considéré comme un système conjugé unique. Discussion de trois modèles de complexe de transfert de charge: courbes d'énergie potentielle, énergies de stabilisation, diagrammes d'énergie orbitale, densités électroniques, moment dipolaire et énergies de transition électronique. L'accord entre théorie et expérience est satisfaisant tout au moins pour les spectres électroniques.
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Yoshida, Z., Kobayashi, T. SCFMO calculation of the 1∶1 charge-transfer complex between benzene and p-benzoquinone by the variable integrals method II. Theoret. Chim. Acta 23, 67–74 (1971). https://doi.org/10.1007/BF00530201
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DOI: https://doi.org/10.1007/BF00530201