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Issue 18, 2004
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Reaction pathways for growth of polycyclic aromatic hydrocarbons under combustion conditions, a DFT study

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Abstract

Models of soot formation include the growth of polycyclic aromatic hydrocarbons (PAHs) as an essential step. We investigate two reaction pathways for growth of PAHs, both initiated by radical formation. The first type, the so called HACA mechanism, is based on stepwise acetylene addition and we identify promising reactions not considered before. Examples are the synthesis of perylene and phenanthro[1,10,9,8–opqra]perylene. The second type of reaction concerns direct condensation of phenyl, naphthyl or anthracenyl with another PAH. Pathways for these reactions require merely up to 100 kJ mol−1 for the activation barrier, which makes them viable candidates for PAH growth.

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Publication details

The article was received on 14 May 2004, accepted on 08 Jul 2004 and first published on 27 Jul 2004


Article type: Paper
DOI: 10.1039/B407279K
Citation: Phys. Chem. Chem. Phys., 2004,6, 4377-4384
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    Reaction pathways for growth of polycyclic aromatic hydrocarbons under combustion conditions, a DFT study

    B. V. Unterreiner, M. Sierka and R. Ahlrichs, Phys. Chem. Chem. Phys., 2004, 6, 4377
    DOI: 10.1039/B407279K

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