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Electronic Structure and Carcinogenic Activity of Aromatic Compounds

I. Condensed Aromatic Hydrocarbons^*

( Departments of Fuel Chemistry and of Pathology, Kyoto University, Kyoto, Japan)

1. The frontier electron method, one of the quantum mechanical methods for explaining chemical reactivity, which has been proposed by some of the present authors, was applied to the problem of the carcinogenic activity of nonsubstituted aromatic hydrocarbons. Frontier electron distributions and the super-delocalizabilities, which are the quantities determining the chemical reactivity of these compounds, were calculated, and the results were reported.

2. By comparing the calculated results with experimental data, the present authors concluded that two different positions were necessary for the carcinogenic activity. They were designated the "principal" and the "subsidiary" carcinogenophores, respectively. An intimate correlation existed between the frontier electron densities or the super-delocalizabilities at the two kinds of carcinogenophores and the magnitudes of carcinogenic activity of these compounds. The value of super-delocalizability at the principal carcinogenophore was the most important factor determining the magnitude of carcinogenic activity.

3. The center of reaction in carcinogenesis might be the principal carcinogenophore, and the subsidiary carcinogenophore might play some subsidiary role in carcinogenesis.

^* This work was aided by a grant from the Ministry of Education, Japanese Government.

Received 8/11/54.

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