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题名: Reactions of M+ and MO+(M = V, Nb, Ta) with methanol
作者: Cao, YL;  Zhao, XA;  Xin, B;  Xiong, SX;  Tang, ZC
关键词: transition state ;  DFT ;  reaction pathway
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-09-10
DOI: 10.1016/j.theochem.2004.06.001
卷: 683, 期:1-3, 页:141-146
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: GAS-PHASE REACTIONS ;  OXIDE CLUSTER CATIONS ;  METAL-IONS ;  C-H ;  CHEMISTRY ;  OXIDATION ;  ALCOHOLS ;  SC+ ;  ACTIVATION ;  1-BUTENE
语种: 英语
WOS记录号: WOS:000223803400017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139315
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.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

Recommended Citation:
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.
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