A Barrierless Pathway Accessing the C 9 H 9 and C 9 H 8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
作者： Aaron M. Thomas , Srinivas Doddipatla , Ralf I. Kaiser , Galiya R. Galimova , Alexander M. Mebel
DOI: 10.1038/S41598-019-53987-5
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摘要: The crossed molecular beams reactions of the 1-propynyl radical (CH3CC; X2A1) with benzene (C6H6; X1A1g) and D6-benzene (C6D6; were conducted to explore formation C9H8 isomers under single-collision conditions. underlying reaction mechanisms unravelled through combination experimental data electronic structure statistical RRKM calculations. These suggest 1-phenyl-1-propyne (C6H5CCCH3) via barrierless addition forming a low-lying doublet C9H9 intermediate that dissociates by hydrogen atom emission tight transition state. In accordance our experiments, calculations predict thermodynamically most stable isomer – polycyclic aromatic hydrocarbon (PAH) indene is not formed this reaction. With all barriers lying below energy reactants, viable in cold interstellar medium where several methyl-substituted molecules have been detected. Its mechanism therefore advances understanding how hydrocarbons can be extreme conditions such as those found cloud TMC-1. Implications for chemistry astrophysical environments are also discussed.
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