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On the Problem of the Connection between the Electronic Structure of Polynuclear Aromatic Hydrocarbons and Their Carcinogenic Effect

J. Kouteck and R. Zahradník

( Institute of Physical Chemistry, Czechoslovak Academy of Sciences, and Institute of Industrial Hygiene and Occupational Diseases, Prague 2, Czechoslovakia)

On the basis of exact values of atomic localization energies and ortho-localization energies, the validity of the theory of A. Pullman and B. Pullman was investigated concerning the relation between the electronic structure and carcinogenic effect of aromatic hydrocarbons. The application of exact values of localization energies has led to almost the same results as obtained by the Pullmans. By means of exact superdelocalizabilities, a criticism of the theory of the relation between carcinogenic effect and electronic structure suggested by Nagata, Fukui, Yonezawa, and Tagashira was undertaken. The sums of atomic localization energies, exact superdelocalizabilities, and self-polarizabilities of the atoms of this region can be defined as new indices of the reactivity of the K-region, since they offer the same statements on the reactivity as the combined indices introduced by A. Pullman and B. Pullman. Special advantages for rapid orientation are presented by the application of indices based upon the easily obtainable superdelocalizabilities.

Received 6/30/60.