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Issue 31, 2013
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C–H bond activation by aluminum oxide cluster anions, an experimental and theoretical study

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Abstract

Aluminum oxide cluster anions are produced by laser ablation and reacted with n-butane in a fast flow reactor. A reflectron time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. Aluminum oxide clusters Al2O4,6 and Al3O7 can react with n-C4H10 to produce Al2O4,6H and Al3O7H, respectively, while cluster Al3O6 reacts with n-C4H10 to produce both the Al3O6H and Al3O6H2. The theoretical calculations are performed to study the structures and bonding properties of clusters Al2O4,6 and Al3O6,7 as well as the reaction mechanism of Al2O4 + n-C4H10. The calculated results show that the mononuclear oxygen-centred radicals (O˙) on Al2O4,6 and Al3O7, and oxygen-centred biradical on Al3O6 are the active sites responsible for the observed hydrogen atom abstraction reactivity. Furthermore, mechanism investigation of the O˙ generation in Al3O7 upon O2 molecule adsorption on un-reactive Al3O5 is performed by theoretical calculations.

Graphical abstract: C–H bond activation by aluminum oxide cluster anions, an experimental and theoretical study

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Publication details

The article was received on 03 Apr 2013, accepted on 16 May 2013 and first published on 24 May 2013


Article type: Paper
DOI: 10.1039/C3DT50882J
Citation: Dalton Trans., 2013,42, 11205-11211
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    C–H bond activation by aluminum oxide cluster anions, an experimental and theoretical study

    L. Tian, T. Ma, X. Li and S. He, Dalton Trans., 2013, 42, 11205
    DOI: 10.1039/C3DT50882J

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