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Environmental Engineering Research 2007;12(5): 211-217. DOI: https://doi.org/10.4491/eer.2007.12.5.211
Thermal Formation of Polycyclic Aromatic Hydrocarbons from Cyclopentadiene (CPD)
Do Hyong Kim1, Jeong-Kwon Kim2, Seong-Ho Jang3, James A. Mulholland1, and Jae-Yong Ryu4
1Department of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA USA
2Department of Environmental Engineering, Dong-Eui University, Pusan, Korea
3Department of Regional Environmental System Engineering, Pusan National University, Miryang, Korea
4R&D Planning & Management Office, Korea Institute of Environmental Science and Technology (KIEST), Seoul, Korea
Corresponding Author: Jae-Yong Ryu ,Tel: +82-2-380-0669, Fax: +82-2-380-0699, Email: ryujy@kiest.re.kr
Received: April 8, 2007;  Accepted: October 9, 2007.
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Polycyclic aromatic hydrocarbon growth from cyclopentadiene (CPD) pyrolysis was investigated using a laminar flow reactor operating in a temperature range of 600 to 950°C. Major products from CPD pyrolysis are benzene, indene and naphthalene. Formation of observed products from CPD is explained as follows. Addition of the cyclopentadienyl radical to a CPD π-bond produces a resonance-stabilized radical, which further reacts by one of three unimolecular channels: intramolecular addition, C-H bond β-scission, or C-C bond β-scission. The intramolecular addition pathway produces a 7-norbornenyl radical, which then decomposes to indene. Decomposition by C-H bond β-scission produces a biaryl intermediate, which then undergoes a ring fusion sequence that has been proposed for dihydrofulvalene-to-naphthalene conversion. In this study, we propose C-C bond β-scission pathway as an alternative reaction channel to naphthalene from CPD. As preliminary computational analysis, Parametric Method 3 (PM3) molecular calculation suggests that intramolecular addition to form indene is favored at low temperatures and C-C bond β-scission leading to naphthalene is predominant at high temperatures.
Keywords: PAH (Polycyclic aromatic hydrocarbon) | CPD (Cyclopentadiene) | Thermal formation
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