Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 19, Pages 2412-2419Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz201083y
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Funding
- National Science Foundation [CHE-0911146]
- NASA [NNX07AU16G]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [911146] Funding Source: National Science Foundation
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Here, we report ion mobility experiments and theoretical studies aimed at elucidating the identity of the C8H8 center dot+ ion formed by electron impact ionization of neutral acetylene clusters. The ion dissociates by a dominant low-energy channel involving the loss of an acetylene molecule, leaving behind a stable benzene radical cation. Using equilibrium thermochemical measurements, the enthalpy and entropy changes of association of acetylene to the benzene radical cation are measured as -4.0 +/- 1 kcal/mol and -11.4 +/- 2.5 cal/(mol K), respectively. Ion mobility measurement indicates the presence of mainly one isomer with an average collision cross section in helium of 61.0 +/- 3 angstrom(2), significantly larger than the calculated cross sections of all of the covalently bonded C8H8 center dot+ ions and in excellent agreement with that of the benzene(center dot+)center dot acetylene complex. The results provide strong evidence that the C8H8 center dot+ ion is predominantly present as an acetylene molecule associated with the benzene radical cation in ionized acetylene clusters. SECTION: Dynamics, Clusters, Excited States
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