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Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane
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
2008-01-10
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
关键词[WOS]ISOMERIZATION ; SPILLOVER ; ACIDITY ; PENTANE
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.
语种英语
WOS记录号WOS:000252618000038
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141238
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Ai Chun-Zhi,Sun Ren-An,Wang Chang-Sheng,Ma Lin,&Yang Ling.(2008).Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(1),182-186.
MLA Ai Chun-Zhi,et al."Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 29.1(2008):182-186.
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