NDLI: C ¢ H Activation C ¢ H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC 3

Content Provider	Semantic Scholar
Author	Li, Zi-Yu Hu, Lianrui Liu, Qing-Yu Ning, Chuangang Chen, Hui He, Sheng-Gui Yao, Jian-Nian
Copyright Year	2015
Abstract	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 observed 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 (0.230.05) %. 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.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://166.111.26.11/henucl/ning/107.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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