Abstracts of Symposium on Physical Organic Chemistry
53rd Symposium on Organic Reactions
Session ID : P-26
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Co-host: The Chemical Society of Japan, The Chemical Society of Japan, Kyushu Branch, The Society of Synthetic Organic Chemistry, Japan (Cooperation)

A Theoretical Study of Carbocations and Oxidation Dications Derived from Azuleno-PAHs
*Takao Okazaki, Tomomi Kinoshita, Kenneth K. Laali
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Keywords: carbocations, polycyclic aromatic hydrocarbons, carcinogen, DFT calculations, azulenophenalenes
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Abstract
Carbocations derived from polycyclic aromatic hydrocarbons (PAHs) represent models for their biological activation via oxidative pathways that produce epoxides, dihydro-diols (proximate carcinogens) and diol-epoxides (ultimate carcinogens). We report the DFT calculations for the arenium ions of protonation and the two-electron oxidation dications derived from benzo[a]pyrene (BaP) and three of its nonalternant isomers azuleno[5,6,7-cd]phenalene (a strong carcinogen reported to be as potent as BaP) azuleno[1,2,3-cd]phenalene (a strong mutagen/weak carcinogen), and azuleno [4,5,6-cd]phenalene (a weak mutagen).
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© 2003 by Symposium on Fundamental Organic Chemistry
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