Abstract
The 1:1 adduct of tBu-calix[8]arene with C60 is due to weak interactions of the tBu groups of the host molecule and fullerene. According to the present AMI calculations, in the first step of complexation, a completely opened structure lb adduct is formed which by heating is transformed into 1a where the fullerene is partially included in the cavity of the calixarene.
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