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Zeolite-catalyzed Isomerization of 1-Hexene to trans-2-Hexene: An ONIOM Study
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  • Zeolite-catalyzed Isomerization of 1-Hexene to trans-2-Hexene: An ONIOM Study
  • Zeolite-catalyzed Isomerization of 1-Hexene to trans-2-Hexene: An ONIOM Study
저자명
Li. Yan-Feng,Zhu. Ji-Qin,Liu. Hui,He. Peng,Wang. Peng,Tian. Hui-Ping
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 6호|pp.1851-1858 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Details of the double-bond isomerization of 1-hexene over H-ZSM-5 were clarified using density functional theory. It is found that the reaction proceeds by a mechanism which involves the Br${o}$nsted acid part of the zeolite solely. According to this mechanism, 1-hexene is first physically adsorbed on the acidic site, and then, the acidic proton transfers to one carbon atom of the double bond, while the other carbon atom of the double bond bonds with the Br${o}$nsted host oxygen, yielding a stable alkoxy intermediate. Thereafter, the Br${o}$nsted host oxygen abstracts a hydrogen atom from the $C_6H_{13}$ fragment and the C-O bond is broken, restoring the acidic site and yielding trans-2-hexene. The calculated activation barrier is 12.65 kcal/mol, which is in good agreement with the experimental value. These results well explain the energetic aspects during the course of double-bond isomerization and extend the understanding of the nature of the zeolite active sites.