Kinetics of Reactions of 1- and 2‑Naphthyl with Propyne and Allene

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.