LCAO-MO-SCF INDICES OF CHEMICAL REACTIVITY AND CARCINOGENIC ACTIVITY OF POLYCYCLIC HYDROCARBONS

The K-L-region hypothesis of A. and B. Pullman is investigated for 41 polycyclic hydrocarbons. Static indices and activation energies of different models of the transition state are calculated (i) for substitutions and ortho-additions at the most reactive bond of each molecule, (ii) for para-additions at the most reactive para-atoms belonging to a single ring or to different rings. The PPP-SCF-MO π-electron method is used. In SCF theory the fundamental idea of the K-L-region hypothesis remains valid. A conclusion concerning the type of chemical reaction causing cancer - substitution, 1- or 2-step ortho-addition; extension of the π-electron system or not; electrophilic, nucleophilic or radical cellpartner - can not be given. © 1969 Springer-Verlag.