Theoretical investigation of the reactivity in the C-F bond activation of CH3F by Lu+ in the gas phase | |
Liu, Ze-Yu; Wang, Yong-Cheng; Geng, Zhi-Yuan; Yang, Xiao-Yan; Wang, Han-Qing | |
刊名 | CHEMICAL PHYSICS LETTERS
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2006-11-24 | |
卷号 | 431期号:4-6页码:223-226 |
ISSN号 | 0009-2614 |
DOI | 10.1016/j.cplett.2006.09.056 |
英文摘要 | The reaction of Lu+ with CH3F, which was selected as a representative system of the activation of C-F bond in fluorohydrocarbons by late lanthanide cations,. has been examined using density functional theory (DFT). The potential energy surfaces (PESs) of [Lu, C, H-3, F](+) were explored in detail in both singlet and triplet electronic states. The electron-transfer reactivity of the reaction was analyzed using the two-state model, and a strongly avoided crossing behaviour on the transition state (TS) area was shown. The theoretical results can act as a guide to further theoretical and experimental researches. (c) 2006 Elsevier B.V. All rights reserved. |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000242240700001 |
内容类型 | 期刊论文 |
源URL | [http://ir.iccas.ac.cn/handle/121111/60283] ![]() |
专题 | 中国科学院化学研究所 |
通讯作者 | Wang, Yong-Cheng |
作者单位 | 1.NW Normal Univ, Coll Chem & Chem Engn, Gansu Key Lab Polymer Mat, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Chem & Phys, Lanzhou 730070, Gansu, Peoples R China |
推荐引用方式 GB/T 7714 | Liu, Ze-Yu,Wang, Yong-Cheng,Geng, Zhi-Yuan,et al. Theoretical investigation of the reactivity in the C-F bond activation of CH3F by Lu+ in the gas phase[J]. CHEMICAL PHYSICS LETTERS,2006,431(4-6):223-226. |
APA | Liu, Ze-Yu,Wang, Yong-Cheng,Geng, Zhi-Yuan,Yang, Xiao-Yan,&Wang, Han-Qing.(2006).Theoretical investigation of the reactivity in the C-F bond activation of CH3F by Lu+ in the gas phase.CHEMICAL PHYSICS LETTERS,431(4-6),223-226. |
MLA | Liu, Ze-Yu,et al."Theoretical investigation of the reactivity in the C-F bond activation of CH3F by Lu+ in the gas phase".CHEMICAL PHYSICS LETTERS 431.4-6(2006):223-226. |
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