What Fullerene Is More Reactive Toward Peroxyl Radicals?: A Comparative DFT Study on ROO• Addition to C60 and C70 Fullerenesстатья

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Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.

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[1] Sabirov D. S., Garipova R. R., Bulgakov R. G. What fullerene is more reactive toward peroxyl radicals?: A comparative dft study on roo• addition to c60 and c70 fullerenes // Fullerenes Nanotubes and Carbon Nanostructures. — 2015. — Vol. 23, no. 12. — P. 1051–1057. The structures of transition states and activation parameters of radical addition of tBuOO• and Ph(CH3)2COO• to the C60 and C70 fullerenes have been found by density functional theory method PBE/3ζ. Calculated by Eyring equation, the rate constants of the tBuOO• addition to C60 and C70, equal to 100 and 18.9 L mol-1 s-1, respectively; in the case of the Ph(CH3)2COO• addition, these are 14.5 and 17.7 L mol-1 s-1 (all reactions are in gas phase). The estimated inhibitor capacity of C60 equals to 3.7-5.3. According to calculated rate constants, C60 is more sensitive toward the structure of the peroxyls added. The calculated values agree with available experimental data on the reactions of these radicals with fullerenes. As follows from the calculated data, rate constants depend both on the nature of the fullerene and radical. The obtained data may be applied as reference values to the analysis of fullerene inhibition effect on the oxidation of organic compounds. © 2015 Copyright © Taylor & Francis Group, LLC. [ DOI ]

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