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Aza-polycyclic aromatic hydrocarbon carcinogenicity: predictions of reactivity of tetrahydrobenzo ring epoxide derivatives

✍ Scribed by Roland E. Lehr; Donald M. Jerina

Publisher
Elsevier Science
Year
1983
Tongue
French
Weight
250 KB
Volume
24
Category
Article
ISSN
0040-4039

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✦ Synopsis

Hijckel and perturbational molecular orbital calculations suggest that the position of nitrogen substitution has an important influence on reactivity of tetrahydroepoxides of aza-polycyclic aromatic hydrocarbons.

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## Abstract The opening reaction of __N__‐protonated polycyclic aromatic hydrocarbon imines has been computed by means of __ab initio__, density functional, and semiempirical methods of calculation. Imines are predicted to be more stable than the corresponding O‐protonated derivatives, epoxides and