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• W2114845838 abstract "Reactions of the carbon-chain radicals are of great importance in the combustion and astrophysical processes. The kinetics of the butadiynyl radical, C 4 H , has received recent attention. While there has been sufficient knowledge concerning the oxidation of the ethynyl radical, C 2 H , oxidation of the higher even-numbered members C 2n H (n > 1) is hardly known. In this paper, to enrich the C 4 H -chemistry, we report the first study of the oxidation mechanism of C 4 H . At the CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level, the potential energy surface (PES) survey is presented covering various product channels P 1 ( CO + HC 3 O ) (-152.7 kcal/mol), P 2 ( C 3 H + CO 2 ) (-117.9), P 3 ( HCO + C 3 O ) (-108.5), P 4 ( HC 4 O + 3 O ) (-45.2), and P 5 ( OH + C 4 O ) (-33.2) accompanied by the master equation rate constant calculations. Despite the similarity in the PES, the kinetics of C 4 H + 3 O 2 differs dramatically from that of the analogous C 2 H + 3 O 2 reaction. For the C 4 H + 3 O 2 reaction, the O -abstraction product P 4 ( HC 4 O + 3 O ) is almost the exclusive product, whereas the lowest C , O -exchange product P 1 ( CO + HC 3 O ) and other products have little importance. By contrast, the C 2 H + 3 O 2 reaction favors the C , O -exchange product HCO + CO . Being overall barrierless and mainly associated with the molecular → atomic oxygen conversion, the C 4 H + 3 O 2 reaction should play an important role in the soot formation and interstellar chemistry where C 4 H is involved." @default.
• W2114845838 created "2016-06-24" @default.
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• W2114845838 date "2013-09-01" @default.
• W2114845838 modified "2023-10-16" @default.
• W2114845838 title "OXIDATION MECHANISM OF THE BUTADIYNYL RADICAL, C4H: ANALOGUE OF C2H OR NOT?" @default.
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• W2114845838 doi "https://doi.org/10.1142/s0219633613400026" @default.
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