An Ami Investigation of the Structures of C60:TBU-Calix[8]Arene 1:1 Adducts

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...

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Bibliographic Details
Published in:Fullerene science and technology 1999-05, Vol.7 (3), p.411-419
Main Authors: Lara-Ochoaa, F., Cogordana, J. A., Cruza, R., Martinezb, M., Silaghi-Dumitrescub, I.
Format: Article
Language:English
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Summary: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.
ISSN:1064-122X
DOI:10.1080/10641229909350290