Possible Reaction Mechanism for the Formation of C60 From Naphthalene: A Semi-Empirical and Ab Initio Molecular Orbital Study |
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| Authors: | Keiko Takano Maki Mihashi Tsuneo Hirano |
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| Affiliation: | Department of Chemistry, Faculty of Science , Ochanomizu University , 2-1-1 Otsuka, Bunkyo-ku, Tokyo, 112, Japan |
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| Abstract: | Abstract 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. |
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