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Barrierless additions of the ethynyl radical (CH) and diatomic carbon (C) to methylenecyclopropene ( MCP , ‐CHCH) elucidate potential astrochemical formation pathways toward polycylic aromatic hydrocarbons (PAHs) and their possible precursors, notably ‐benzyne (‐CH). High‐level coupled‐cluster calculations at the CCSD(T)‐F12b/cc‐pVTZ‐F12 level map multiple interconnected reaction networks under cold molecular‐cloud conditions typical of the interstellar medium. These pathways are energetically viable, form cyclic intermediates, and access aromatic species relevant to PAHs. With ‐benzyne already detected in various interstellar environments, MCP ‐initiated chemistry broadens interstellar synthesis routes, yields theoretical targets and energetics to guide future observational searches, and contributes a deeper understanding of complex hydrocarbon chemistry.
Cole et al. (Tue,) studied this question.