Experimental and theoretical study of hydrogen atom abstraction from C ₂H₆ and C₄H₁₀ by zirconium oxide clusters anions

The reactions of anionic zirconium oxide clusters Zr_xO _y^- with C₂H₆ and C₄H ₁₀ are investigated by a time of flight mass spectrometer coupled with a laser vaporization cluster source. Hydrogen containing products Zr ₂O₅H^- and Zr₃O₇H ^- are observed after the reaction. Density functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr₂O₅^- with C₂H₆, which supports that the observed Zr₂O₅H^- and Zr₃O₇H^- are due to hydrogen atom abstraction from the alkane molecules. This work shows a new possible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.