Counterintuitive affinity of [2.2]paracyclophane to cations

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.contributor.author Pichierri, Fabio
dc.date.accessioned 2018-09-25T10:58:04Z
dc.identifier.uri http://hdl.handle.net/11201/147659
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.
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dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2005.03.150
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
dc.date.updated 2018-09-25T10:58:04Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.cplett.2005.03.150


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