To access the full text documents, please follow this link: http://hdl.handle.net/10256/10327

Essential factors for control of the equilibrium in the reversible rearrangement of M3N@Ih-C80 fulleropyrrolidines: Exohedral functional groups versus endohedral metal clusters
Aroua, Safwan; Garcia Borràs, Marc; Osuna Oliveras, Sílvia; Yamakoshi, Yoko
The effects of exohedral moieties and endohedral metal clusters on the isomerization of M3N@Ih-C80 products from the Prato reaction through [1,5]-sigmatropic rearrangement were systematically investigated by using three types of fulleropyrrolidine derivatives and four different endohedral metal clusters. As a result, all types of derivatives provided the same ratios of the isomers for a given trimetallic nitride template (TNT) as the thermodynamic products, thus indicating that the size of the endohedral metal clusters inside C80 was the single essential factor in determining the equilibrium between the [6,6]-isomer (kinetic product) and the [5,6]-isomer. In all the derivatives, the [6,6]- and [5,6]-Prato adducts with larger metal clusters, such as Y3N and Gd3N, were equally stable, which is in good agreement with DFT calculations. The reaction rate of the rearrangement was dependent on both the substituent of exohedral functional groups and the endohedral metal-cluster size. Further DFT calculations and 13C NMR spectroscopic studies were employed to rationalize the equilibrium in the rearrangement between the [6,6]- and [5,6]-fulleropyrrolidines
Ful·lerens
Fullerenes
Isomerització
Isomerization
Compostos heterocíclics
Heterocyclic compounds
Tots els drets reservats
info:eu-repo/semantics/closedAccess
Article
info:eu-repo/semantics/publishedVersion
Elsevier
         

Show full item record

Related documents

Other documents of the same author

Garcia Borràs, Marc; Osuna Oliveras, Sílvia; Luis Luis, Josep Maria; Swart, Marcel; Solà i Puig, Miquel
Swart, Marcel; Osuna Oliveras, Sílvia; Garcia Borràs, Marc; Luis Luis, Josep Maria; Solà i Puig, Miquel
Romero Rivera, Adrián; Garcia Borràs, Marc; Osuna Oliveras, Sílvia
Postils, Verònica; Garcia Borràs, Marc; Solà i Puig, Miquel; Luis Luis, Josep Maria; Matito i Gras, Eduard
 

Coordination

 

Supporters