Doubly Bonded C60 Dimers and Congeners: Computational Studies of Structures, Bond Energies and Transformations

Initial steps of thermal transformation from doubly bonded 2+2] (1) and 4+4] (2) dimers of C₆₀ have been analyzed on the basis of computed structural features and Pople's energy partition scheme. Completely conjugated C₁₂₀ structures 3 and 4 are found to be considerably stable and proposed to be important intermediates. The linkage patterns in 3 and 4 are also likely to appear in the repeating units of the metastable dimer and polymer phases of A₁ crystals.