The growth mechanism of polycyclic aromatic hydrocarbons from the reactions of anthracene and phenanthrene with cyclopentadienyl and indenyl
The growth mechanism of polycyclic aromatic hydrocarbons from the reactions of anthracene and phenanthrene with cyclopentadienyl and indenyl
复制标题
蒽、菲与环戊二烯基、茚基反应生成多环芳烃的机理
DOI：
10.1016/j.chemosphere.2017.09.004
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发表时间：
2017
期刊：
影响因子：
8.8
通讯作者：
Wang Wenxing
中科院分区：
文献类型：
--
作者：
Zhu Ledong;Shi Xiangli;Sun Yanhui;Zhang Qingzhu;Wang Wenxing
Polycyclic aromatic hydrocarbons (PAHs) are highly toxic, mutagenic and/or carcinogenic to humans. To reduce the emission of PAHs, it's significant and indispensable to explore the PAH formation mechanism. In the present work, the growth mechanism of PAHs from the reactions of anthracene and phenanthrene with cyclopentadienyl and indenyl radicals was investigated with the aid of high-accuracy quantum chemistry calculation. The rate constants of key elementary steps were calculated by meaning of the canonical variation transition-state (CVT) theory with the small curvature tunneling (SCT) correction over the temperature range of 400–1400 K. The mechanism of the PAH formation involves in six elementary steps, addition reaction, ring closure, intramolecular H-shift, cleavage of Csingle bondC bond, intramolecular H-shift and unimolecular elimination of CH3or H. The cleavage of Csingle bondC bond is the rate-determining step due to the high barrier. The formation of PAHs from the reactions of anthracene with cyclopentadienyl and indenyl radicals is easier than that from the reactions of phenanthrene.
