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Title: IR spectroscopic characterization of products of methane and cyclopropane activation by Ru cations
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)+ + 2 H2 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.  more » « less
Award ID(s):
2313553
PAR ID:
10494582
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
Elsevier
Date Published:
Journal Name:
International Journal of Mass Spectrometry
Volume:
495
Issue:
C
ISSN:
1387-3806
Page Range / eLocation ID:
117165
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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