Free radical scavenger properties of metal-fullerenes: C60 and C82 with Cu, Ag and Au (atoms and tetramers)

In this report we present a theoretical study (Density Functional Approximation), focusing on the stability and the free radical scavenger capacity of metal-fullerenes. We also denominate free radical scavenger capacity as antioxidant or antiradical. Two different fullerenes have been considered for this investigation: C60 and C82. Three transition metals were included to form the metal-fullerenes: copper, silver and gold (one atom and a cluster formed with four atoms). We analyzed the free radical scavenger capacity considering two mechanisms: electron transfer (ET) and radical adduct formation (RAF). From this report, it is evident that the presence of metals considerably improves the antiradical capacity of fullerenes. This may be useful for future applications of these systems. Graphical abstract

Source: Computational and Theoretical Chemistry - June 27, 2017 Category: Chemistry Source Type: research