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Vlandas, A., Ewels, C. P. & Van Lier, G. (2011) Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation. Chem. Commun. 47 7051–7053.
Added by: Laurent Cournède (2016-03-10 21:32:21) |
| Type de référence: Article DOI: 10.1039/c1cc11072a Numéro d'identification (ISBN etc.): 1359-7345 Clé BibTeX: Vlandas2011 Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: fluorination, functionalization Créateurs: Ewels, Van Lier, Vlandas Collection: Chem. Commun. |
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A systematic density functional study of chlorine addition to C(70) up to C(70)Cl(12) confirms experimental observations of regioselectivity and stability of C(70)Cl(10). We show that K@C(70) follows an alternative addition sequence with different isomers and magic numbers to C(70) such as KC(70)Cl(3). This prediction is important for controlling functionalisation behaviour via encapsulation and endofullerene purification.
Added by: Laurent Cournède |