Thermal stability and isomerization mechanism of exo-tetrahydrodicyclopentadiene / Sun Hee Park in Industrial & engineering chemistry research, Vol. 49 N° 18 (Septembre 2010)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 49 N° 18 (Septembre 2010) . - pp. 8319–8324 Titre : Thermal stability and isomerization mechanism of exo-tetrahydrodicyclopentadiene : experimental study and molecular modeling Type de document : texte imprimé Auteurs : Sun Hee Park, Auteur ; Cheong Hoon Kwon, Auteur ; Joongyeon Kim, Auteur Année de publication : 2010 Article en page(s) : pp. 8319–8324 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Thermal stability Résumé : 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. C10 hydrocarbons were determined to be the major products. The amount of C5−C7 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. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100065m [article] Thermal stability and isomerization mechanism of exo-tetrahydrodicyclopentadiene : experimental study and molecular modeling [texte imprimé] / Sun Hee Park, Auteur ; Cheong Hoon Kwon, Auteur ; Joongyeon Kim, Auteur . - 2010 . - pp. 8319–8324. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 18 (Septembre 2010) . - pp. 8319–8324 Mots-clés : Thermal stability Résumé : 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. C10 hydrocarbons were determined to be the major products. The amount of C5−C7 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. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100065m

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