ICCAS OpenIR
Reactions of M+ and MO+(M = V, Nb, Ta) with methanol
Cao, YL; Zhao, XA; Xin, B; Xiong, SX; Tang, ZC
2004-09-10
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume683Issue:1-3Pages:141-146
AbstractThe 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.
KeywordTransition State Dft Reaction Pathway
DOI10.1016/j.theochem.2004.06.001
Indexed BySCI
Language英语
WOS IDWOS:000223803400017
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82074
Collection中国科学院化学研究所
Corresponding AuthorTang, ZC
Affiliation1.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
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.
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