Abstract:
The Gibbs free energies of the formation of several polyynes (C6H2, C10H2 and C16H2) and aromatic species (C6H6, C10H8 and C16H10) from methane and acetylene at temperatures of 1000–2600 K and atmospheric pressure were obtained by quantum chemical calculations using the RI-MP2 method in the ORCA open source software. At lower temperatures, aromatic species form more readily than polyynes, while at temperatures >2200 K the trend reverses and polyyne formation becomes predominant.
Keywords:acetylene, methane, aromatic compounds, polyynes, quantum chemical calculations, thermodynamic analysis.