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8582636 
Journal Article 
General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates 
Campanera, JM; Bo, C; Poblet, JM 
2005 
Yes 
Angewandte Chemie (International Edition)
ISSN: 1433-7851
EISSN: 1521-3773 
44 
44 
7230-7233 
English 
Ruling the cage: The bonding in trimetallic nitride template (TNT) endohedral metallofullerenes is widely described by the ionic model Sc 3N6+@Ck6-. The ability of the fullerene cage to accept six electrons determines its capacity to encapsulate the TNT unit (see picture). Only free fullerene isomers with a large (LUMO + 3)-(LUMO + 4) gap can capture and stabilize these four-atom units. (Chemical Equation Presented). © 2005 Wiley-VCH Verlag GmbH & Co. KGaA. 
Density functional calculations; Electron transfer; Electronic structure; Fullerenes; Host-guest systems