Reactions of M+ and MO+(M = V, Nb, Ta) with methanol
文献类型：期刊论文
| 作者 | Cao, YL; Zhao, XA; Xin, B; Xiong, SX; Tang, ZC |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2004-09-10 |
| 卷号 | 683期号:1-3页码:141-146 |
| 关键词 | Transition State Dft Reaction Pathway |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2004.06.001 |
| 英文摘要 | The primary reactions of the transition metal cations M+ (M = V, Nb and Ta) and their oxides with methanol are experimentally and theoretically investigated. Combining with the experimental results, we propose the reaction pathways of those primary reactions. The potential energy surfaces (PES) of these reactions are explored at B3LYP/Lanl2dz (for M) and 6-31g* (for C, H and 0) level. The structures and properties of the complexes involving in these reactions are also theoretically studied. The calculated results show that a crossing between the high-spin and low-spin PES occurs just after TS1, which plays an important role in decreasing the barrier heights of these transition states. The theoretical results are in excellent agreement with the experimental results. (C) 2004 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000223803400017 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/82073]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tang, ZC |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Inst Chem, Ctr Mass Spect, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cao, YL,Zhao, XA,Xin, B,et al. Reactions of M+ and MO+(M = V, Nb, Ta) with methanol[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,683(1-3):141-146. |
| APA | Cao, YL,Zhao, XA,Xin, B,Xiong, SX,&Tang, ZC.(2004).Reactions of M+ and MO+(M = V, Nb, Ta) with methanol.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,683(1-3),141-146. |
| MLA | Cao, YL,et al."Reactions of M+ and MO+(M = V, Nb, Ta) with methanol".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 683.1-3(2004):141-146. |
入库方式： OAI收割
来源：化学研究所
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