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DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane
Ai Chun-Zhia; Sun Ren-An; Wang Chang-Sheng
KeywordCatalyzed Isomerization Of N-pentane Hydrogen Overfall Mechanism I-pentane Dft
Source PublicationCHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2007
Volume26Issue:2Pages:239-247
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear ; Crystallography
WOS Research AreaChemistry ; Crystallography
AbstractThe 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.
Language英语
WOS IDWOS:000244505000022
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140546
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Ai Chun-Zhia,Sun Ren-An,&Wang Chang-Sheng.(2007).DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,26(2),239-247.
MLA Ai Chun-Zhia,et al."DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 26.2(2007):239-247.
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