C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3-

	C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3-
	Li, Zi-Yu 1,2; Hu, Lianrui ; Liu, Qing-Yu 1; Ning, Chuan-Gang 3; Chen, Hui 2; He, Sheng-Gui 1; Yao, Jiannian 1,2
刊名	CHEMISTRY-A EUROPEAN JOURNAL
	2015-12-01
卷号	21 期号:49 页码:17748-17756
关键词	carbides C-H activation density functional calculations molybdenum reaction mechanisms
英文摘要	Although early transition metal (ETM) carbides can activate C-H bonds in condensed-phase systems, the electronic-level mechanism is unclear. Atomic clusters are ideal model systems for understanding the mechanisms of bond activation. For the first time, C-H activation of a simple alkane (ethane) by an ETM carbide cluster anion (MoC3-) under thermal-collision conditions has been identified by using high-resolution mass spectrometry, photoelectron imaging spectroscopy, and high-level quantum chemical calculations. Dehydrogenation and ethene elimination were ob-served in the reaction of MoC3- with C2H6. The C-H activation follows a mechanism of oxidative addition that is much more favorable in the carbon-stabilized low-spin ground electronic state than in the high-spin excited state. The reaction efficiency between the MoC3- anion and C2H6 is low (0.23 +/- 0.05) %. A comparison between the anionic and a highly efficient cationic reaction system (Pt+ + C2H6) was made. It turned out that the potential-energy surfaces for the entrance channels of the anionic and cationic reaction systems can be very different.
收录类别	SCI
语种	英语
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/29547]
专题	化学研究所_光化学实验室
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 3.Tsinghua Univ, Dept Phys, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Li, Zi-Yu,Hu, Lianrui,Liu, Qing-Yu,et al. C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3-[J]. CHEMISTRY-A EUROPEAN JOURNAL,2015,21(49):17748-17756.
APA	Li, Zi-Yu.,Hu, Lianrui.,Liu, Qing-Yu.,Ning, Chuan-Gang.,Chen, Hui.,...&Yao, Jiannian.(2015).C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3-.CHEMISTRY-A EUROPEAN JOURNAL,21(49),17748-17756.
MLA	Li, Zi-Yu,et al."C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3-".CHEMISTRY-A EUROPEAN JOURNAL 21.49(2015):17748-17756.