%0 Journal Article
%T AB INITIO COMPUTATIONS OF CHRYSENE AND 5-METHYLCHRYSENE<br>(艹屈)和5-甲基(艹屈)的ab initio计算
%A Zhang Daren
%A <br>张大仁
%J 环境科学学报
%D 1988
%I 
%X The substitution of a methyl group on a nonbenzo bay-region site of a polycyclic aromatic hydrocarbon can greatly enhance its carcinogenic activity. Ab initio computations of chrysene and 5-methylchrysene show that the electron properties of C1-C2 bond of 5-methylchrysene are favorable for an electrophilic reaction. Electron density maps indicate that electron density around C1-C2 bond of 5-methylchrysene is is higher than that of the similar part of chrysene, which also shows that the C1-C2 boud of 5-methylchrysene attacked by electrophilic agent more easily. Therefore, 5-methylchrysene is easily oxidized to form an epoxide in C1-C2 bond and to form an ultimate carcinogen during metabolism.These effects result in much higher carcinogenicity of 5-methylchrysene than that of chrysene.
%K chrysene
%K 5-methylchrysene
%K carcinogenicity
%K carcinogen
%K abinitio
%K angular ring
%K bay region<br>(艹屈)
%K 致癌性
%K 终致癌剂
%K 角环
%K 湾区
%K 从头计算
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=3FF3ABA7486768130C3FF830376F43B398E0C97F0FF2DD53&cid=A7CA601309F5FED03C078BCE383971DC&jid=03A55E61A8750ACAC6AF81EF9E2AC838&aid=3F8F3FF4636C6403E32B64D9A64A8CA7&yid=0702FE8EC3581E51&vid=5D311CA918CA9A03&iid=38B194292C032A66&sid=C7DDDE86E6286CD9&eid=381FB4265090A8E0&journal_id=0253-2468&journal_name=环境科学学报&referenced_num=0&reference_num=0