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Kinetic modeling of the reactions of C3H3+ with acetylene, deuteroacetylene, and diacetylene

✍ Scribed by Floyd L. Wiseman; Feza Ozturk; Michael C. Zerner; John R. Eyler

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
944 KB
Volume
22
Category
Article
ISSN
0538-8066

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✦ Synopsis

The reactions of e-C3H3' (propargylium cation) with acetylene and diacetylene have been modeled kinetically. Data were obtained from Fourier Transform Ion Cyclotron Resonance (FTICR) experiments on these systems, which are themselves models for soot particle initiation. Acetylene forms an encounter complex with !-C3H3+, but, in the absence of a third body collision, the complex decomposes to acetylene and c-C3H3+ (cyclopropenylium cation) at about 1/3 the rate it decomposes to acetylene and e-C3H3+, in spite of the fact that c -C ~H ~' is ca. 115 kJ/mol more stable than t-C3H3+. The encounter complex is long enough lived, and energetic enough, to scramble deuterium in reactions between e-C3H3' and CzD2. These reactions have been successfully modeled, yielding a nearly statistical distribution of deuterium, and a rather large kinetic isotope effect. The more complex reactions of e-CsH3' with diacetylene have also been modeled.

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