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题名: Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane
作者: Ai Chun-Zhi1, 2;  Sun Ren-An1;  Wang Chang-Sheng1;  Ma Lin1;  Yang Ling2
关键词: n-hexane ;  Density Functional Theory ;  reaction mechanism ;  hydrogen overfall ;  catalyzed hydroisomerization
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2008-01-10
卷: 29, 期:1, 页:182-186
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The mechanism and the related reaction paths in the hydroisomerization of n-hexane were studied with DFT calculations at the B3LYP/6-311 + + G** level. Five possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates (IRC). Further more, the related reaction barriers were evaluated on the basis of single point energy with zero point vibration correction, and the distribution of natural charge was analyzed at MP2/6-311 + + G ** level. Consequently, six pathways were found and the barrier energy of the main isomenization pathway is 42.52 kJ/mol.
关键词[WOS]: ISOMERIZATION ;  SPILLOVER ;  ACIDITY ;  PENTANE
语种: 英语
WOS记录号: WOS:000252618000038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141238
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Normal Univ, Coll Chem & Chem Engn, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116021, Peoples R China

Recommended Citation:
Ai Chun-Zhi,Sun Ren-An,Wang Chang-Sheng,et al. Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2008,29(1):182-186.
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