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• W2080998047 abstract "Ab initio CCSD(T)/cc-pVTZ//B3LYP/6-311G** calculations of the C5H5 potential energy surface have been performed to investigate the reaction mechanism of ethynyl radical (C2H) with C3H4 isomers, allene and methylacetylene. They were followed by RRKM calculations of reaction rate constants and product branching ratios under single-collision conditions. The results show that the C2H + CH2CCH2 reaction in a case of statistical behavior is expected to produce 1,4-pentadiyne (56–63%), ethynylallene (22–24%), and pentatetraene (10–15%), with the most favorable pathways including H losses from the initial HCCCH2CCH2 adduct leading to either 1,4-pentadiyne or ethynylallene, and a multistep route HCCC(CH2)2 → four-member ring → CH2CCCHCH2 → CH2CCCCH2 + H featuring a formal insertion of C2H into a double bond of allene followed by H elimination giving rise to pentatetraene. On the contrary, the C2H + CH3CCH reaction produces diacetylene + methyl (21–61%) by CH3 loss from the HCCC(CH)CH3 initial adduct as well as methyldiacetylene + H (27–56%) and ethynylallene + H (11–22%) by H eliminations from CHCCHCCH3. The calculated product branching ratios are in general agreement with the available experimental data, although some quantitative deviations from experiment and possible reasons for them are also discussed. The present calculations confirm that the C2H + C3H4 reactions proceed without entrance barriers and lead, via intermediates and transition states residing lower in energy than the initial reactants, to the C5H4 + H and C4H2 + CH3 products exothermic by 20–36 kcal mol−1, with strong dependence of the product distribution on the reacting C3H4 isomer, making these reactions fast under low-temperature conditions of Titan’s atmosphere where they can serve as a source of more complex unsaturated hydrocarbons." @default.
• W2080998047 created "2016-06-24" @default.
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• W2080998047 date "2010-01-01" @default.
• W2080998047 modified "2023-09-23" @default.
• W2080998047 title "An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene" @default.
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• W2080998047 doi "https://doi.org/10.1039/b920977h" @default.
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