Abstract
In contrast to many organic halogen complexes, the bromine and the iodine complexes of C60 behave differently. Interaction of bromine with C60 may be sufficiently strong to break the Br−Br bond, while iodine forms layered intercalation compound. Charge transfer (CT) in the interaction of C60···X2 (X= I, Br) system is investigated by EHT involving IMOD function. The calculation reproduces the observed experimental results and spectroscopic data. The direction of CT might be the consequence of structural effects of halogen docking.
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