Counterintuitive Substituent Effect of the Ethynyl Group in Ion-pi Interactions

Show simple item record Lucas, Xavier Quiñonero Santiago, David Frontera Beccaria, Antonio Deyà Serra, Pere Maria 2018-12-12T12:26:54Z
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.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Journal of Physical Chemistry A, 2009, vol. 113, num. 38, p. 10367-10375
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Counterintuitive Substituent Effect of the Ethynyl Group in Ion-pi Interactions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-12-12T12:26:55Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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