NDLI: CH Bond Activation by Early Transition Metal Carbide Cluster Anion $MoC_{3}^{−}$

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CH Bond Activation by Early Transition Metal Carbide Cluster Anion $MoC_{3}^{−}$

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Chen, Hui Ning, Chuan-gang He, Sheng-gui Li, Zi-yu Hu, Lianrui Liu, Qing-yu Yao, Jiannian
Description	Author Affiliation: Li ZY ( Beijing National Laboratory for Molecular Science, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China).); Hu L ( Beijing National Laboratory for Molecular Sciences, Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China).); Liu QY ( Beijing National Laboratory for Molecular Science, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China).); Ning CG ( Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084 (P. R. China).); Chen H ( Beijing National Laboratory for Molecular Sciences, Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China). chenh@iccas.ac.cn.); He SG ( Beijing National Laboratory for Molecular Science, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China). shengguihe@iccas.ac.cn.); Yao J ( Beijing National Laboratory for Molecular Science, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P. R. China).)
Abstract	Although early transition metal (ETM) carbides can activate CH 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, CH activation of a simple alkane (ethane) by an ETM carbide cluster anion $(MoC_{3}^{−})$ 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 observed in the reaction of $MoC_{3}^{−}$ with $C_{2}H_{6}.$ The CH 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 $MoC_{3}^{−}$ anion and $C_{2}H_{6}$ is low (0.23±0.05) %. A comparison between the anionic and a highly efficient cationic reaction system $(Pt^{+}+C_{2}H_{6})$ 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.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	49
Volume Number	21
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2015-12-01
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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