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Molecular orbital calculation was carried out to analyze the reactivity of benzo(a)pyrene. Choozing the HOMO electron density to investigate the one electron oxidation reactivity, the values of 1, 3, 6 carbon atom are greater than the other atoms. This is coincident with one electron oxidation expriment. Choosing the density matrix which represents bond oxidation reactivty, the values of 4C-5C and 7C-8C bond are greater than other regions. This is also agreement with the expriment of the addition of oxygen atom to bezo(a)pyrene. Bond reactivity at 4, 5-positon is greater than at 7, 8-positon but 7, 8-epoxide benzo(a)pyrene is well known as proximate carcinogen. In 7, 8-epoxide B(a)P, the reactity of 9, 10-position is increased. Accordingly, oxyganation is the porocess to polarize benzo(a)pyrene. Most polarized and electron deficient benzo(a)pyrene-7, 8-dihydrodiol-9, 10-epoxide is potent carcinogen.
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