dc.contributor.author |
Estarellas Martín, Carolina
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dc.contributor.author |
Bauzá Riera, Antonio
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dc.contributor.author |
Frontera Beccaria, Antonio
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dc.contributor.author |
Quiñonero Santiago, David
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dc.contributor.author |
Deyà Serra, Pere Maria
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dc.date.accessioned |
2018-09-20T12:33:59Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147570 |
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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 |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1039/C0CP01894E |
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dc.relation.ispartof |
Physical Chemistry Chemical Physics, 2011, vol. 13, p. 5696-5702 |
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dc.rights |
(c) Estarellas Martín, Carolina et al., 2011 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
On the directionality of anion-pi interactions |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
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dc.date.updated |
2018-09-20T12:33:59Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
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dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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dc.identifier.doi |
https://doi.org/10.1039/C0CP01894E |
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