Theoretical investigation of the reactivity in the C-F bond activation of CH3F by Lu+ in the gas phase

doi:10.1016/j.cplett.2006.09.056

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	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
	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.