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Mendeleev Commun., 2024 Volume 34, Issue 5, Pages 762–765 (Mi mendc245)

Communications

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

E. Busilloa, P. A. Vlasovb, V. I. Savchenkoc, V. N. Smirnovb, V. S. Arutyunovabc

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



© Steklov Math. Inst. of RAS, 2025