On the directionality of anion-pi interactions

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dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-20T12:33:59Z
dc.identifier.uri http://hdl.handle.net/11201/147570
dc.description.abstract [eng] The directionality of two important noncovalent interactions involving aromatic rings (namely anion-p and cation-p) is investigated. It has been recently published that the anion-p interactions observed in X-ray structures where the anion is located exactly over the center of the ring are scarce compared to cation-p interactions. To explain this behavior, we have analyzed how the interaction energy (RI-MP2/aug-cc-pVDZ level of theory) is affected by moving the anion from the center of the ring to several directions in anion-p complexes of chloride with either hexafluorobenzene or trifluoro-s-triazine. We have compared the results with the directionality of the cation-p interaction in the sodium-benzene complex. The results are useful to explain the experimental differences between both ion-p interactions. We have also computed the van der Waals radii of several halide anions and we have compared them to the neutral halogen atoms
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/C0CP01894E
dc.relation.ispartof Physical Chemistry Chemical Physics, 2011, vol. 13, p. 5696-5702
dc.rights (c) Estarellas Martín, Carolina et al., 2011
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title On the directionality of anion-pi interactions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-20T12:33:59Z
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/10.1039/C0CP01894E

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