Quantum-Chemical Simulation of the Interaction of C60 Fullerenes With Growth Radicals of the Allyl Chloride Vinyl-Type Model

Stepwise fourfold addition reactions of allyl chloride (AC) growth radicals of the vinyl type to fullerene C60 leading to the formation of practically all possible types of adducts are considered. The structures of the reaction products are analyzed and the thermal characteristics, such as thermal effects and enthalpies of activation, are calculated. In the radical-initiated interaction of AC and fullerene C60, up to three AC growth radicals can be added. In this case, the trisadducts are stable allyl-type radicals, to which a fourth AC radical can be attached to form molecular products.