Reaction Pathway and Intermediates in Carbonaceous Nanoparticles (C60.+, C60.2+) Amination Process: An Ab Initio Study.
Recently, much attention has been drawn to the studies of fullerene functionalizations. Ab initio density functional calculations were used to study the microscopic amination mechanism of cation radicals of fullerene (C60.+, C60.2+) and its reaction pathway. In this study, we examine the “direct” interaction of cation radicals of fullerene with ammonia. Structures of transition states, and intermediates, have been studied by using the same computational levels. Our results indicate that the optimal mono and diadditions reactions are exothermic. It is found that the interaction potential of C60.+ and C60.2+ radicals with the ammonia is 127.3 and 84.27 kcal/mole respectively, with respect to the dissociation products.