نوع مقاله : مقاله پژوهشی (نظری)
نویسندگان
1 گروه صنایع شیمیایی، دانشگاه فنی و حرفهای، تهران، ایران
2 استادیار گروه مهندسی شیمی، نفت و گاز، دانشگاه فنی و حرفه ای، تهران، ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
Today, inhalation of toxic radicals and oxidants in the environment is an unavoidable problem. Fullerene C60 has a great ability to adsorb free radicals, but its antioxidant activity is limited due to its very low tendency to interact with proxyl radicals, and obtaining fullerene antioxidant derivatives with better efficiency is still needed. Charge transfers between carbon and heteroatoms such as nitrogen in nitrofullerenes make these structures potential candidates for various reactions that can be completely different from the principal C60 fullerene. To investigate how the number and arrangement of nitrogen atoms affect the antiradical and antioxidant activities of nitrofullerenes; two structures C42N18 and C40N20 have been considered, each with isomers containing separated nitrogen atoms (SN), and isomers with a nitrogen belt (NB). The interaction of these structures with several alkyl and proxyl radicals has been theoretically investigated. All calculations have been done using Gaussian 09 program at B3LYP/6-31G(d) level of theory. The results of calculations show that the adsorption of alkyl or proxyl radicals on the surface of nitrofullerene structures could be well controlled by adjusting the nitrogen arrangement. The obtained data show that although SN isomers of both nitrofullerenes adsorb alkyl radicals better than the C60 fullerene, they adsorb proxyl radicals several times more strongly in comparison with the C60. According to the calculations, it is predicted that NB isomers will have more antiradical activities than the C60 fullerene, due to their effective interactions with the alkyl radicals, in the lack of oxygen conditions.
کلیدواژهها [English]
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