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• W4372183619 endingPage "4290" @default.
• W4372183619 startingPage "4277" @default.
• W4372183619 abstract "We present computational studies of reaction pathways for alkyne/polyyne dimerization that represent plausible early steps in mechanisms for carbon condensation. A previous computational study of the ring coalescence and annealing model of C60 formation revealed that a 1,4-didehydrobenzocyclobutadiene intermediate (p-benzyne derivative) has little to no barrier to undergoing an unproductive retro-Bergman cyclization, which brings into question the relevance of that reaction pathway. The current study investigates an alternative model, which proceeds through an initial [4 + 2] cycloaddition instead of a [2 + 2] cycloaddition. In this pathway, the problematic intermediate is avoided, with the reaction proceeding via a (potentially) more kinetically stable tetradehydronaphthalene derivative. The computational studies of the [2 + 2] and [4 + 2] model systems, with increasing alkyne substitutions, reveal that the para-benzyne diradical of the [4 + 2] pathway has a significantly greater barrier to ring opening than the analogous intermediates of the [2 + 2] pathway and that alkyne substitution has little effect on this important barrier. These studies employ spin-flip, time-dependent density functional theory (SF-TDDFT) to provide suitable treatment of open-shell diradical intermediates." @default.
• W4372183619 created "2023-05-07" @default.
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• W4372183619 date "2023-05-05" @default.
• W4372183619 modified "2023-10-10" @default.
• W4372183619 title "Carbon Condensation <i>via</i> [4 + 2] Cycloaddition of Highly Unsaturated Carbon Chains" @default.
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• W4372183619 doi "https://doi.org/10.1021/acs.jpca.3c00617" @default.
• W4372183619 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37146283" @default.
• W4372183619 hasPublicationYear "2023" @default.
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