| Abstract
| - Four new reaction pathways for polycyclic aromatic hydrocarbon growth from cyclopentadiene pyrolysis areproposed and investigated using the B3LYP/6-31G(d,p) level of theory. These pathways allow for the productionof indene, naphthalene, and benzene through intramolecular addition, C−H β-scission, and C−C β-scissionreaction mechanisms, respectively. Results show that the intramolecular addition channel is favored at lowtemperatures, and the C−H β-scission channel and the newly identified C−C β-scission pathway becomesignificant when the temperature increases. These results are in qualitative agreement with the experimentalresults previously obtained by this research group indicating that the main product at low temperature isindene, while benzene and naphthalene production dominate at the high-temperature end.
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