ArticleJournal of molecular modeling2024
A kinetic and mechanistic study of the self-reaction between two propargyl radicals.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
contextThe propargyl radical plays a critical role in various chemical processes, including hydrocarbon combustion, flame synthesis, and interstellar chemistry. Its unique stability arises from the delocalization of π-electrons, allowing it to participate in a wide range of reactions despite being a radical. The self-reaction of propargyl radicals is a fundamental step in synthesizing polycyclic aromatic hydrocarbons. In this work, therefore, a computational study into the C
methodsThe M06-2X and CCSD(T) methods with the aug-cc-pVTZ basis set were used to optimize and calculate single-point energies for all species of the reaction. The bimolecular rate constants of the dominant reaction paths were predicted in the temperature and pressure ranges of 300-1800 K and 0 - 76,000 Torr, respectively, using the VTST and RRKM models with Eckart tunneling correction for the H-shift steps.
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