Abstract
DIRECT determination of ionization potential by means of the photo-ionization1 or the electron impact2 has been carried out with only a few polycyclic aromatic hydrocarbons. According to a simple molecular orbital theory the ionization potential bears a linear relationship to the frequency of the absorption band corresponding to the excitation of a π-electron from the highest occupied orbital to the lowest vacant orbital. On this theoretical base, Matsen3 proposed an empirical formula: 
where the constants were determined so as to give the known ionization potential of graphite, 4.39 eV (ref. 4), and that of naphthalene, 8.12 eV1, at hν = 0 and 4.53 eV, respectively. He estimated the ionization potential for a number of polycyclic aromatic hydrocarbons using the observed frequencies of the p-band. These values have been used often when the ionization potential of a relatively large aromatic hydrocarbon was required.
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References
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KURODA, H. Ionization Potentials of Polycyclic Aromatic Hydrocarbons. Nature 201, 1214–1215 (1964). https://doi.org/10.1038/2011214a0
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DOI: https://doi.org/10.1038/2011214a0
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