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• W2085341663 endingPage "2433" @default.
• W2085341663 startingPage "2421" @default.
• W2085341663 abstract "Ab initio calculations of the potential energy surface for the C2(X1Σg+) + CH3CCH(X1A1) reaction have been carried at the G2M level of theory. The calculations show that the dicarbon molecule in the ground singlet electronic state can add to methylacetylene without a barrier producing a three-member or a four-member ring intermediate, which can rapidly rearrange to the most stable H3CCCCCH isomer on the C5H4 singlet surface. This isomer can then lose a hydrogen atom (H) or molecular hydrogen (H2) from the CH3 group with the formation of H2CCCCCH and HCCCCCH, respectively. Alternatively, H atom migrations and three-member-ring closure/opening rearrangements followed by H and H2 losses can lead to other isomers of the C5H3 and C5H2 species. According to the calculated energetics, the C2(X1Σg+) + CH3CCH reaction is likely to be a major source of the C5H3 radicals (in particular, the most stable H2CCCCCH and HCCCHCCH isomers, which are relevant to the formation of benzene through the reactions with CH3). Among heavy-fragment product channels, only C3H3 + C2H and c-C3H2 + C2H2 might compete with C5H3 + H and C5H2 + H2. RRKM calculations of reaction rate constants and product branching ratios depending on the reactive collision energy showed that the major reaction products are expected to be H2CCCCCH + H (64−66%) and HCCCHCCH + H (34−30%), with minor contributions from HCCCCCH + H2 (1−2%), HCCCHCC + H2 (up to 1%), C3H3 + C2H (up to 1%), and c-C3H2 + C2H2 (up to 0.1%) if the energy randomization is complete. The calculations also indicate that the C2(X1Σg+) + CH3CCH(X1A1) reaction can proceed by direct H-abstraction of a methyl hydrogen to form C3H3 + C2H almost without a barrier." @default.
• W2085341663 created "2016-06-24" @default.
• W2085341663 creator A5018830238 @default.
• W2085341663 creator A5080022083 @default.
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• W2085341663 date "2005-12-06" @default.
• W2085341663 modified "2023-10-01" @default.
• W2085341663 title "Potential Energy Surface and Product Branching Ratios for the Reaction of Dicarbon, C₂(XΣ_g⁺), with Methylacetylene, CH₃CCH(X¹A₁): An Ab Initio/RRKM Study" @default.
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• W2085341663 doi "https://doi.org/10.1021/jp054309m" @default.
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