What Fullerene Is More Reactive Toward Peroxyl Radicals? A Comparative DFT Study on ROO∙Addition to C60and C70Fullerenes

摘要: The structures of transition states and activation parameters radical addition tBuOO• Ph(CH3)2COO• to the C60 C70 fullerenes have been found by density functional theory method PBE/3ζ. Calculated Eyring equation, rate constants C70, equal 100 18.9 L mol−1 s−1, respectively; in case addition, these are 14.5 17.7 s−1 (all reactions gas phase). estimated inhibitor capacity equals 3.7–5.3. According calculated constants, is more sensitive toward structure peroxyls added. values agree with available experimental data on radicals fullerenes. As follows from data, depend both nature fullerene radical. obtained may be applied as reference analysis inhibition effect oxidation organic compounds.