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

Emmanuel Busillo 1
Emmanuel Busillo
, 
Pavel Alexandrovich Vlasov 2
Pavel Alexandrovich Vlasov
,  , 
Vladimir Nikolaevich Smirnov 2
Vladimir Nikolaevich Smirnov
, 
Vladimir Sergeevich Arutyunov 1, 2, 3
Vladimir Sergeevich Arutyunov
1 National University of Oil and Gas ‘Gubkin University’, Moscow, Russian Federation
2 N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation
3 Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation
10.1016/j.mencom.2024.09.044
Published 2024-09-09
Communication , Volume 34, Issue 5, 762-765
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Busillo E. et al. Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene // Mendeleev Communications. 2024. Vol. 34. No. 5. pp. 762-765.
GOST all authors (up to 50) Copy
Busillo E., Vlasov P. A., Savchenko V. I., Smirnov V. N., Arutyunov V. S. Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene // Mendeleev Communications. 2024. Vol. 34. No. 5. pp. 762-765.
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TY - JOUR
DO - 10.1016/j.mencom.2024.09.044
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.09.044
TI - Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene
T2 - Mendeleev Communications
AU - Busillo, Emmanuel
AU - Vlasov, Pavel Alexandrovich
AU - Savchenko, Valerii Ivanovich
AU - Smirnov, Vladimir Nikolaevich
AU - Arutyunov, Vladimir Sergeevich
PY - 2024
DA - 2024/09/09
PB - Mendeleev Communications
SP - 762-765
IS - 5
VL - 34
ER -
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@article{2024_Busillo,
author = {Emmanuel Busillo and Pavel Alexandrovich Vlasov and Valerii Ivanovich Savchenko and Vladimir Nikolaevich Smirnov and Vladimir Sergeevich Arutyunov},
title = {Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene},
journal = {Mendeleev Communications},
year = {2024},
volume = {34},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.09.044},
number = {5},
pages = {762--765},
doi = {10.1016/j.mencom.2024.09.044}
}
MLA
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Busillo, Emmanuel, et al. “Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene.” Mendeleev Communications, vol. 34, no. 5, Sep. 2024, pp. 762-765. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.09.044.

Keywords

Acetylene
aromatic compounds
methane
polyynes
quantum chemical calculations
thermodynamic analysis

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.

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