Abstract—Quantum-mechanical ab initio calculations are applied to study the growth mechanism of polycyclic aromatic hydrocarbons via reactions of 1- and 2‑naphthyl with propyne (methylacetylene) and allene (1,2‑propadiene). It was shown that stabilized isomers С13Н11 are mostly formed at temperatures <1000 K. At temperatures above 1000 K, the yield of bimolecular three-ring products C13H10 + H and C12H8 + CH3 reaches 70%. The total reaction rate constants are in the range of 10–12–10–11 cm3 molecule–1 s–1 at temperatures of 1000–2500 K.
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This work was supported by the Ministry of Science and Higher Education of the Russian Federation, project no. 14.Y26.31.0020.
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Translated by A. Kazantsev
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Oleinikov, A.D., Mebel, A.M. & Azyazov, V.N. Kinetics of Reactions of 1- and 2‑Naphthyl with Propyne and Allene. Bull. Lebedev Phys. Inst. 47, 97–100 (2020). https://doi.org/10.3103/S1068335620030057
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DOI: https://doi.org/10.3103/S1068335620030057