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题名: Origin of the Different Reactivity of the Triatomic Anions HMoN- and ZrNH- toward Alkane: Compositions of the Active Orbitals
作者: Hu, Ji-Chuang1; Xu, Lin-Lin1; Hou, Xiao-Yu1; Li, Hai-Fang2; Ma, Jia-Bi1; He, Sheng-Gui2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2016-10-06
卷: 120, 期:39, 页:7786-7791
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35641
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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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
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