https://doi.org/10.1051/epjconf/202430001008
Information and thermodynamic entropies of regioisomeric fullerene cycloadducts C60(CH2)n (n = 1, 2) and C70CH2
Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis UFRC RAS, 450075 Ufa, Russia
* Corresponding author: diozno@mail.ru
Published online: 8 August 2024
The computations of the thermodynamic and information entropies of regioisomeric mono- and bisadducts of the C60 and C70 fullerenes with cyclopropane addends were performed with the density functional theory method. The regularities between the entropies and symmetry point groups of the molecules are discussed. For isomeric compounds, the calculated thermodynamic and information entropies vary in narrow ranges; the ranges for both entropies are narrower as compared with the ranges observed for these quantities of fullerenes themselves. The information entropy is recommended as a parameter for digital selecting the most and least symmetric structures.
© The Authors, published by EDP Sciences, 2024
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