Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals

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	Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals
	Hu, Ji-Chuang 1; Xu, Lin-Lin 1; Hou, Xiao-Yu 1; Li, Hai-Fang 2; Ma, Jia-Bi 1; He, Sheng-Gui 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2016-10-06
卷号	120 期号:39 页码:7786-7791
英文摘要	The reactivity of the triatomic anions HMoN- and ZrNH- toward alkanes was investigated by means of mass spectrometry in conjunction with density functional theory calculations. HMoN- can activate C-H bond of ethane with the liberation of ethene and hydrogen molecules, and the generation of hydrogen molecules is the major reaction channel; however, no C-H bond activation of ethane was observed over ZrNH- ion, and the density functional theory calculations suggest this pathway is hampered by intrinsic energy barrier. In sharp contrast, another triatomic anion HNbN- can bring about methane activation under thermal conditions, as reported previously. A strong dependence of the chemical reactivity of alkane activation on compositions of active orbitals in the above-mentioned systems is discussed. This combined experimental/computational study may provide new insights into the importance of compositions of active orbitals and their essential role in the reactions of related systems with alkanes.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35641]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Beijing Inst Technol, Sch Chem, Inst Chem Phys, Key Lab Cluster Sci, Beijing 100081, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Hu, Ji-Chuang,Xu, Lin-Lin,Hou, Xiao-Yu,et al. Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120(39):7786-7791.
APA	Hu, Ji-Chuang,Xu, Lin-Lin,Hou, Xiao-Yu,Li, Hai-Fang,Ma, Jia-Bi,&He, Sheng-Gui.(2016).Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals.JOURNAL OF PHYSICAL CHEMISTRY A,120(39),7786-7791.
MLA	Hu, Ji-Chuang,et al."Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals".JOURNAL OF PHYSICAL CHEMISTRY A 120.39(2016):7786-7791.