Gas-Phase Ion-Molecule Reactions of Copper Hydride Anions [CuH2](-) and [Cu2H3](-)
Athanasios Zavras, Hossein Ghar, Alireza Ariafard, Allan J Canty, Richard AJ O'Hair
Inorganic Chemistry | American Chemical Societ | Published : 2017
Gas-phase reactivity of the copper hydride anions [CuH2]– and [Cu2H3]– toward a range of neutral reagents has been examined via multistage mass spectrometry experiments in a linear ion trap mass spectrometer in conjunction with isotope labeling studies and Density Functional Theory (DFT) calculations. [CuH2]– is more reactive than [Cu2H3]–, consistent with DFT calculations, which show it has a higher energy HOMO. Experimentally, [CuH2]– was found to react with CS2 via hydride transfer to give thioformate (HCS2–) in competition with the formation of the organometallic [CuCS2]– ion via liberation of hydrogen; CO2 via insertion to produce [HCuO2CH]–; methyl iodide and allyl iodide to give I– an..View full abstract
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Awarded by Australian Research Council
We thank Dr. George Khairallah for useful discussions regarding the mass spectrometry experiments and the Australian Research Council for financial support DP150101388 (to R.A.J.O. and A.J.C.). We gratefully acknowledge the generous allocation of computing time from the University of Tasmania and the National Computing Infrastructure. We thank the reviewers for their helpful insights.