Counterintuitive affinity of [2.2]paracyclophane to cations

Show simple item record Quiñonero Santiago, David Frontera Beccaria, Antonio Garau Rosselló, Carolina Ballester Balaguer, Pablo José Costa Torres, Antonio Deyà Serra, Pere Maria Pichierri, Fabio 2018-09-25T10:58:04Z
dc.description.abstract [eng] Geometries and binding energies of complexes of cations with benzene, [2.2]paracyclophane and a [2.2]paraheterocyclophane are computed and compared using ab initio calculations. [2.2]Paracyclophane is not used for building cation receptors because of its small cavity. Here, we demonstrate that its binding capability toward cations using one aromatic ring is superior to benzene in 10 kcal/mol. This unexpected difference is explained by the reduction, upon complexation, of the repulsive interaction of the psystems, which is due to the close proximity of the two benzene rings. Experimental results derived from the analysis of X-ray structures retrieved from the CSD support this explanation.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Chemical Physics Letters, 2005, vol. 408, p. 59-64
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Counterintuitive affinity of [2.2]paracyclophane to cations
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-09-25T10:58:04Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

Files in this item

This item appears in the following Collection(s)

Show simple item record