Abstract
Methane and cyclopropane (c-C3H6) were reacted with Ru+ ions in a room temperature ion trap and the resulting products were identified using a combination of mass spectrometry, IR action spectroscopy, and density functional theory calculations. In the reaction with methane, no products with odd numbers of carbon atoms were located, whereas significant amounts of products with even numbers of carbon atoms were observed. We identified [Ru,2C,4H]+ as the Ru+ ion with an ethene ligand attached, and [Ru,4C,6H]+ as a Ru(η4-cis-1,3-butadiene)+ complex. The barrier toward formation of Ru(C2H4)+ + 2H2 was calculated at the B3LYP/def2-TZVPPD level to be 0.80 eV above the energy of the ground state Ru+ (4F) + 2 CH4 reactants. In the reaction of c-C3H6 with Ru+, we identified the dehydrogenation product [Ru,3C,4H]+ as Ru(η2-propyne)+, [Ru,2C,2H]+ as Ru+ with an ethyne ligand, and [Ru,5C,5H]+ as Ru(η5-c-C5H5)+ having a cyclopentadienyl ligand.
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