Abstract

C 70 structure having a certain halogen (Cl 2, Br 2, I 2) or interhalogen molecule (BrCl, ICl, IBr) as the endohedral substituent was considered for semiempirical quantum chemical calculations at the level of AM1 (RHF). All the endohedrally monosubstituted systems were found to be stable (inversely related to the bulkiness of the substituent) but endothermic (directly related to the size of the substituent). Some electronic and physicochemical properties of these systems were also reported.

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