Statistics – Computation
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009jpca..11311167z&link_type=abstract
The Journal of Physical Chemistry A, vol. 113, no. 42, pp. 11167-11173
Statistics
Computation
1
Scientific paper
The reaction of ground-state ethynyl radicals, C2H(X2Σ+), with d4-ethylene, C2D4(X1Ag), was investigated at a collision energy of 20.6 ± 0.4 kJ mol-1 utilizing the crossed-beams technique. Combined with electronic structure calculations, our results elucidate that this reaction follows indirect reaction dynamics via a doublet radical complex. The reaction is initiated by a barrierless addition of the ethynyl radical to a carbon atom of the d4-ethylene molecule to form a C4HD4 intermediate. The latter is long-lived compared with its rotational period and decomposes via a tight exit transition state to form the d3-vinylacetylene product (HCCC2D3) plus a deuterium atom while conserving the ethynyl group; the center-of-mass angular distribution suggests that the deuterium atom leaves almost perpendicularly to the rotational plane of the fragmenting C4HD4 complex. The overall reaction is found to be exoergic by 94 ± 20 kJ mol-1; this value agrees nicely with a computational data of 103 ± 5 kJ mol-1. This study indicates that the analogous vinylacetylene molecule (HCCC2H3) can be synthesized in a low-temperature environment such as Titan's atmosphere via the neutral-neutral reaction of ethynyl radicals with ubiquitous ethylene. The similarity between this reaction and that of the isoelectronic cyano radical, CN(X2Σ+), with ethylene-yielding vinylcyanide (C2H3CN) is also discussed.
Kaiser Ralf I.
Kim Yong Seol
Krishtal Sergey P.
Mebel Alexander M.
Zhang Fangtong
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