DFT studies on hydrogen overfall mechanism for catalyzed hydroisomerization of pentane
文献类型：期刊论文
| 作者 | Ai Chun-Zhia; Sun Ren-An; Wang Chang-Sheng |
| 刊名 | chinese journal of structural chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 26期号:2页码:239-247 |
| 关键词 | catalyzed isomerization of n-pentane hydrogen overfall mechanism i-pentane DFT |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear ; crystallography |
| 研究领域[WOS] | chemistry ; crystallography |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000244505000022 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140546]  |
| 专题 | 大连化学物理研究所_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. |
入库方式： OAI收割
来源：大连化学物理研究所
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