PENGARUH ISOMERISASI OKSEPIN-EPOKSIDA PADA PEMBENTUKAN METABOLIT AKTIF HIDROKARBON AROMATIK POLISIKLIK SUKU RENDAH

Kusuma, Theresia Sita and Emdeniz, Emdeniz and Suyani, Hamzar (2010) PENGARUH ISOMERISASI OKSEPIN-EPOKSIDA PADA PEMBENTUKAN METABOLIT AKTIF HIDROKARBON AROMATIK POLISIKLIK SUKU RENDAH. Jurnal Kimia Andalas, 6 (1). ISSN 0853-8018

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Abstract

A computational work had been conducted to examine the effect of oxepin-epoxide isomerization on the formation of active metabolites of low polycyclic aromatic hydrocarbons (PAHs). The PAHs studied were benzene, naphthalene, anthracene and phe,tranthrene. Calzaferri methods, running on IBM-PC compatible microprocessor AMD K5 PR 133 speed 133 MHz memory 16 MB, had been u.sed to optimize the PAHs and their respective metabolites (oxepin and epoxides) *ith sensitivity of 0.006 eV. Result of the calculations indicated that, most of the PAH epoxides were not stable. Whe,n epoxide ring were Cz-O-C: or Cr-O-Cz , they were isomerized to oxepins or hydroxy compounds, respectively. Breaking the second C-O bond of a hydroxy compound would produce an active metabolite, a carbonium ion. Usually a K-region epoxide was stable. When this part and another part of the researches were combined, some conclusions could be drawn i.e. low PAHs would produce several active metabolites such as epoxides, carbonium ions, radical cations and semiquinon radical anions.

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