Work

Information and thermodynamic entropies of regioisomeric fullerene cycloadducts C

Year: 2024

Type: article

Abstract: 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.

Source: Springer Link (Chiba Institute of Technology)

DOI: 10.1051/epjconf/202430001008/pdf

Authors: Alina Tukhbatullina, Aleksandr Turbin, Denis Sabirov

Institution: Institute of Catalysis and Petrochemistry

Language: English

Topic: Fullerene Chemistry and Applications

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funder: Russian Science Foundation

Award: G4529839036