E. Busillo, P. A. Vlasov, V. I. Savchenko, V. N. Smirnov, V. S. Arutyunov, “Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene”, Mendeleev Commun., 2024, Volume 34, Issue 5,Pages <nobr>762

Communications

Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene

E. Busillo^a, P. A. Vlasov^b, V. I. Savchenko^c, V. N. Smirnov^b, V. S. Arutyunov^abc

^a National University of Oil and Gas ‘Gubkin University’, Moscow, Russian Federation
^b N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation
^c Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation

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.

Language: English

DOI: 10.1016/j.mencom.2024.09.044

	*Supplementary materials:*
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