Possible Reaction Mechanism for the Formation of C60 From Naphthalene: A Semi-Empirical and Ab Initio Molecular Orbital Study

Mechanism of C₆₀ formation from naphthalenes was studied by quantum chemical calculations. a patch up process of T-shape dimerization of naphthalenes followed by the intramolecular ring fusion, all through radical reactions, was proposed for a possible mechanism for the C₆₀ formation from naphthalenes. the reaction barrier was found to be less than 60-70 kcal/mol for each reaction step in this mechanism.