Functionalized C60 Fullerenes as Inorganic Redox Nanostructures: A Quantum Chemical Approach
DOI:
https://doi.org/10.31489/2959-0663/2-26-2Keywords:
density functional theory, computer simulation, fullerenes, electronic chemical potential, antioxidant activity, structure-property relationship, inorganic nanomaterials, C60Abstract
A comprehensive quantum-chemical study of functionally modified C60 fullerenes (C60Xn, n = 2, 4, 6) was performed using the hybrid PBE0 functional with dispersion correction (D4) and the SMD solvation model. Eighteen types of substituents with different electronic characteristics (X = –CH3, –C2H5, –C3H7, –F, –Cl,
–Br, –OH, –OCH3, –OC2H5, –SH, –SCH3, –SC2H5, –NH2, –NO2, –COOH, –COCl, –CONH2, –CN) were attached to the fullerene structure to explore how their nature and number influence hydrophilicity, electronic structure, and antioxidant reactivity. The lipophilicity (logP), electronic chemical potential (μ), and reaction energy (ΔE) of superoxide ion deactivation were systematically analyzed. A correlation between μ and ΔE was revealed, showing that a decrease in μ enhances electron-accepting ability and antioxidant activity, although the relationship is modulated by the degree of substitution. The optimal balance between π‑delocalization and electronic induction was found for tetra-substituted derivatives (n = 4). Electron-withdrawing groups (–NO2, –CN, –COCl, –F, –Cl, –Br) significantly increased antioxidant efficiency, while alkyl and thioalkyl groups exhibited the opposite effect. The established relationships provide a quantitative framework for understanding redox behavior in carbon-based nanostructures and open prospects for the rational design of fullerene-derived antioxidants as inorganic molecular systems with tunable electronic properties.
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Copyright (c) 2026 Andrey V. Ryabykh, Olga A. Maslova, Sergey A. Beznosyuk, Roman I. Kravchuk, Artem S. Polyntsev, Dmitriy S. Spodarev, Svetlana V. Spodareva
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