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DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60

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Abstract

Although fullerene C60 is a strong scavenger for alkyl radicals, it is insusceptible toward peroxyl radicals. Substitution of carbon atoms in the fullerene cage by heteroatoms could change its electronic properties and improve its antiradical and antioxidant activities. In this study, antiradical and antioxidant activities of C40N20 and C42N18 azafullerenes have been investigated, in comparison with those of the C60, by using DFT methods. Adsorptions of several alkyl and peroxyl radicals on the most active sites of different separated-nitrogen (SN) and nitrogen-belt (NB) isomers of these azafullerenes have been studied by analyzing several parameters and by comparison with the corresponding values of the C60. The results show that both studied isomers of the target azafullerenes exhibit stronger antiradical activities than the C60. It is also concluded that the antiradical activities of NB-isomers are greater than SN-isomers, while SN-isomers have more antioxidant activities than NB-isomers and several times more than fullerene C60.

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  1. Department of Chemistry, Shiraz University of Technology, Shiraz, 71557-313, Iran

    A-Reza Nekoei & Sanaz Haghgoo

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  1. A-Reza Nekoei
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  2. Sanaz Haghgoo
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Nekoei, AR., Haghgoo, S. DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60. Struct Chem 30, 1737–1748 (2019). https://doi.org/10.1007/s11224-019-01311-2

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