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题名: DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane
作者: Ai Chun-Zhia;  Sun Ren-An;  Wang Chang-Sheng
关键词: catalyzed isomerization of n-pentane ;  hydrogen overfall mechanism ;  i-pentane ;  DFT
刊名: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
发表日期: 2007
卷: 26, 期:2, 页:239-247
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear ;  Crystallography
研究领域[WOS]: Chemistry ;  Crystallography
英文摘要: The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311++G** level. Two possible transition states were theoretically predicted and. verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates (IRC). Furthermore, the related reaction barriers were evaluated by single point energy at the MP2/6-311++G** level with zero point vibration correction of DFT method. Thus, it is concluded that the isomerization might go through two pathways.
语种: 英语
WOS记录号: WOS:000244505000022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140546
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-Zhia,Sun Ren-An,Wang Chang-Sheng. DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2007,26(2):239-247.
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