http://www.cnr.it/ontology/cnr/individuo/prodotto/ID51060
The Mechanism of Formation of Amide-based Macrocycles and Catenanes: Prediction of a New Rotaxane-Forming Motif (Articolo in rivista)
- Type
- Label
- The Mechanism of Formation of Amide-based Macrocycles and Catenanes: Prediction of a New Rotaxane-Forming Motif (Articolo in rivista) (literal)
- Anno
- 2004-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1002/chem.200305662 (literal)
- Alternative label
Zerbetto, Francesco (3); Leigh, David A. (1); VENTURINI, ALESSANDRO (2); Wilson, Andrew J. (1); Wong, J. K Y (1) (2004)
The Mechanism of Formation of Amide-based Macrocycles and Catenanes: Prediction of a New Rotaxane-Forming Motif
in Chemistry - A European Journal
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Zerbetto, Francesco (3); Leigh, David A. (1); VENTURINI, ALESSANDRO (2); Wilson, Andrew J. (1); Wong, J. K Y (1) (literal)
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- (1) School of Chemistry - University of Edinburgh; (2) ISOF - Consiglio Nazionale Delle Ricerche; (3) Dipartmento di Chimica G. Ciamician - Univ. degli Studi di Bologna (literal)
- Titolo
- The Mechanism of Formation of Amide-based Macrocycles and Catenanes: Prediction of a New Rotaxane-Forming Motif (literal)
- Abstract
- Molecular modeling of four different reagent systems shows that the (free) energies of supramolecular interactions in the gas phase and in solution can explain the different reaction products (i.e., various sized macrocycles, catenanes, and linear oligomers) that are formed in classic amide-catenane- forming reactions. Self-assembly of the catenanes requires the formation of ordered intertwined chains and is driven by bifurcated hydrogen bonds, with ? stacking only playing a lesser role. The understanding gained from the computational study was used to predict the possibility of a new rotaxane-forming system that does not permit catenane formation. The predictions were confirmed by the successful synthesis and characterization (including X-ray crystallography) of two novel rotaxanes. (literal)
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