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• W3009950897 abstract "Potential energy surface for the phenyl + propargyl radical recombination reaction has been studied at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G** level of theory for the closed-shell singlet species and at the triplet-singlet gap CASPT2/cc-pVTZ-CCSD(T)-F12/cc-pVTZ-f12//CASSCF/cc-pVTZ level of theory for the diradical species. High-pressure limit rate constants for the barrierless channels were evaluated with variable reaction coordinate transition state theory (VRC-TST). Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations have been performed to assess temperature- and pressure-dependent phenomenological rate constants and product branching ratios. The entrance channels of the radical association reaction produce 3-phenyl-1-propyne and phenylallene which can further dissociate/isomerize into a variety of unimolecular and bimolecular products. Theoretical evidence is presented that, at combustion relevant conditions, the phenyl + propargyl recombination provides a feasible mechanism for the addition of a second five-member ring to the first six-member aromatic ring producing the prototype two-ring species indene and indenyl. Rate expressions for all important reaction channels in a broad range of temperatures and pressures have been generated for kinetic modeling." @default.
• W3009950897 created "2020-03-13" @default.
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• W3009950897 date "2020-01-01" @default.
• W3009950897 modified "2023-10-18" @default.
• W3009950897 title "Theoretical study of the reaction mechanism and kinetics of the phenyl + propargyl association" @default.
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• W3009950897 doi "https://doi.org/10.1039/d0cp00306a" @default.
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• W3009950897 hasPublicationYear "2020" @default.
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