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Correlation of Hückel molecular orbital energies with π-ionization potentials

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Abstract

It is shown that simple HMO models which take into account first order bond fixation yield orbital energies forπ-systems which correlate closely with theπ-band positions in the corresponding photoelectron spectra.

Zusammenfassung

Es wird gezeigt, daß dieπ-Orbitalenergien, die man unter Berücksichtigung der partiellen Bindungslokalisierung nach dem einfachen HMO-Verfahren berechnet, eng mit den Lagen derπ-Banden in den entsprechenden Photoelektronen-Spektren korrelieren.

Résumé

Les énergies d'orbitalesπ, calculées par le simple procédé de Hückel en tenant compte de la localisation partielle des doubles liaisons, montrent une correlation étroite avec les positions des bandesπ dans les spectres photoélectroniques des hydrocarbures correspondants.

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Authors and Affiliations

  1. Physikalisch-Chemisches Institut der Universität Basel, Klingelbergstraße 80, CH-4056, Basel

    F. Brogli & E. Heilbronner

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  1. F. Brogli
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  2. E. Heilbronner
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Additional information

Part 35 of “Applications of Photoelectron Spectroscopy”; Part 34: [1].

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Brogli, F., Heilbronner, E. Correlation of Hückel molecular orbital energies with π-ionization potentials. Theoret. Chim. Acta 26, 289–299 (1972). https://doi.org/10.1007/BF01036242

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  • DOI: https://doi.org/10.1007/BF01036242

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