DICP OpenIR
DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane
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
2007
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
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140546
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
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Ai Chun-Zhia]的文章
[Sun Ren-An]的文章
[Wang Chang-Sheng]的文章
百度学术
百度学术中相似的文章
[Ai Chun-Zhia]的文章
[Sun Ren-An]的文章
[Wang Chang-Sheng]的文章
必应学术
必应学术中相似的文章
[Ai Chun-Zhia]的文章
[Sun Ren-An]的文章
[Wang Chang-Sheng]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。