dc.contributor.author |
Lucas, Xavier
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|
dc.contributor.author |
Quiñonero Santiago, David
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dc.contributor.author |
Frontera Beccaria, Antonio
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dc.contributor.author |
Deyà Serra, Pere Maria
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dc.date.accessioned |
2018-12-12T12:26:54Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/148664 |
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dc.description.abstract |
[eng] In this article, we report a high-level theoretical study (SCS-RI-MP2(full)/aug-cc-pVTZ) that deals with the substituent effect of the ethynyl group on ion-π interactions in 1,3,5-triethynylbenzene systems. The ethynyl group is able to act as an electron-withdrawing group, thus favoring the anion-π interaction. Unexpectedly, it has little influence on the cation-π interaction. This behavior has been studied by examining the geometrical and energetic features of the complexes, AIM, and charge analyses and partitioning the interaction energy. The simultaneous interaction of 1,3,5-triethynylbenzene with cations and anions by opposite sides of the ring has also been studied. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1021/jp905701p |
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dc.relation.ispartof |
Journal of Physical Chemistry A, 2009, vol. 113, num. 38, p. 10367-10375 |
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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 |
Counterintuitive Substituent Effect of the Ethynyl Group in Ion-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 |
2018-12-12T12:26:55Z |
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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/10.1021/jp905701p |
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