Thermal Stability and Isomerization Mechanism of exo-Tetrahydrodicyclopentadiene: Experimental Study and Molecular Modeling
- Authors
- Park, Sun Hee; Kwon, Cheong Hoon; Kim, Joongyeon; Chun, Byung-Hee; Kang, Jeong Won; Han, Jeong Sik; Jeong, Byung Hun; Kim, Sung Hyun
- Issue Date
- 15-9월-2010
- Publisher
- AMER CHEMICAL SOC
- Citation
- INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, v.49, no.18, pp.8319 - 8324
- Indexed
- SCIE
SCOPUS
- Journal Title
- INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Volume
- 49
- Number
- 18
- Start Page
- 8319
- End Page
- 8324
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/115680
- DOI
- 10.1021/ie100065m
- ISSN
- 0888-5885
- Abstract
- Thermal stability and the primary initiation mechanism of exo-tetrahydrodicyclopentadiene (exo-THDCP, C10H16) were investigated in a batch-type reactor. The catalytic role of the stainless steel inside the reactor was eliminated by inserting a quartz flask. exo-THDCP decomposed at temperatures over 623 K and 1-cyclopentylcyclopentene (1-CPCP, C10H16) and 4-methyl-2,3,4,5,6,7-hexahydro-1H-indene (4-MHI, C10H16) were the primary decomposition products of exo-THDCP. C-10 hydrocarbons were determined to be the major products. The amount of C-5-C-7 hydrocarbons, such as cyclopentene, benzene, and toluene, were relatively small. We performed the molecular modeling (MM) on some of the compounds, including 1-CPCP and 4-MHI produced from exo-THDCP to evaluate the activation energy and molecular structure of the intermediates. The experimental and MM results showed that 1-CPCP and 4-MHI were independently formed from exo-THDCP. The experimental results closely corresponded with the MM result; the products that were only minimally produced after the reaction had qualitatively higher activation energies than the other products.
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Collections - Graduate School of Energy and Environment (KU-KIST GREEN SCHOOL) > Department of Energy and Environment > 1. Journal Articles
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