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CHEMISORPTION OF C2H2 ON C20 BOWL: A COMPUTATIONAL INVESTIGATION

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Abstract

Chemisorption of C2H2 gas on the C20 bowl was studied at the LC-wPBE/6-311G(d,p) level of theory. Various models of chemisorption of C2H2 gas on the C20 bowl were considered. The illustration of chemisorption was performed using the energy decomposition analysis. Variations in the frontier orbitals energies and structural parameters were also considered. The electrophilicity-based charge transfer was used to illustrate charge transfer between fragments. Thermochemical parameters of this process were revealed.

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Authors and Affiliations

  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    M. G. Sarghein & S. Baniyaghoob

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

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Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 10, 99318.https://doi.org/10.26902/JSC_id99318

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Sarghein, M.G., Ghiasi, R. & Baniyaghoob, S. CHEMISORPTION OF C2H2 ON C20 BOWL: A COMPUTATIONAL INVESTIGATION. J Struct Chem 63, 1600–1609 (2022). https://doi.org/10.1134/S0022476622100067

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