Title: Computer simulation of the neutralisation of superoxide radicals by the fullerenol-24 nanomolecular system

Authors: O.A. Maslova; A.V. Ryabykh; S.A. Beznosyuk

Addresses: Department of Physical and Inorganic Chemistry, Altai State University, Barnaul, 656049, Russia ' Department of Physical and Inorganic Chemistry, Altai State University, Barnaul, 656049, Russia ' Department of Physical and Inorganic Chemistry, Altai State University, Barnaul, 656049, Russia

Abstract: This paper presents the results of computer simulation of the process of deactivation of a superoxide ion by a fullerenol molecule С₆₀(OH)₂₄ at the level of the semiempirical PM3 method. The electron density distribution for the fullerenol molecule was obtained by modelling at the level B3LYP/6-31G(d, p). To carry out computer modelling, the freely available Orca software package was used. The analysis of the presumptive mechanism of the reaction is carried out by simulating different sites of superoxide radical ion docking to one of the carbon atoms of the fullerenol molecule. It is shown that it is energetically favourable for particles of the superoxide ion О₂^- to dock with the fullerenol surface in neighbouring positions. The process of interaction with superoxide radicals of fullerenol with two dissociated OH groups at the docking carbon atom is energetically more favourable than the process in the case when OH groups do not dissociate to O^-. Understanding such subtleties in the interaction of radical particles and fullerenol in the future will allow the development of effective antioxidant substances of a new generation.

Keywords: fullerenol; superoxide; radical; computer simulation; interaction; semiempirical method PM3; hybrid functional B3LYP.

DOI: 10.1504/IJNT.2024.136508

International Journal of Nanotechnology, 2024 Vol.21 No.1/2, pp.82 - 87

Published online: 05 Feb 2024 *

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