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[摘要]：The current paper is aimed at the determination of barriers that govern the covalent coupling between partners of C(60)-based composites consisting of two fullerenes C(60) (C(60) dimer), C(60) and single-walled carbon nanotubes ([C(60)-(4,4)] carbon nanobuds), and C(60) and graphene ([C(60)-(5,5)] and [C(60)-(9,8)] graphene nanobuds). Barrier energies are determined as coupling ones E(cpl)(tot) and are expanded over two contributions that present the total energy of deformation of the composites' components E(def)(tot) and the energy of covalent coupling E(cov)(tot). In view of these energetic parameters and in contrast to expectations, seemingly identical reactions that are responsible for the formation of intermolecular [2 + 2] cycloadditions in the studied composites result in different final products. This peculiarity is suggested to occur as a result of the topochemical character of the covalent coupling between the two members of the studied composites, once additionally complicated by the varied donor-acceptor contribution. |
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