Abstract
In this investigation, the 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 (EDA). Variations in the frontier orbitals energies and structural parameters were also considered. The electrophilicity-based charge transfer (ECT) was used to illustrate charge transfer between fragments. Thermochemical parameters of this process were revealed.
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