C_(76) fullerene chlorides and cage transformations. Structural and theoretical study

摘要

Chlorination of the D_2~-C_(76) fullerene under various conditions is studied in detail. It is found that, in addition to the previously known C_(76)Cl_(18) and C_(76)Cl_(34), a number of intermediate chlorides are formed, with all molecules falling into two structural types. The first type is observed in the C_(76)Cl _(18)~-C_(76)Cl_(28) range, whereas further chlorination provides the C_(76)Cl_(30)~-C_(76)Cl_(34) compounds of the second type exhibiting a major change in the addition motif. We also present a detailed theoretical rationalization of the previously observed skeletal rearrangement in the D_2~-C_(76) that affords the non-IPR ~918917)C_(76)Cl_(24) compound.