A theoretical study of anion-pi interactions in seven-membered rings

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Escudero, Daniel
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-08T10:49:17Z
dc.identifier.uri http://hdl.handle.net/11201/147985
dc.description.abstract [eng] TURSeveral complexes of tropylium (1) with anions are optimized at the RI-MP2ACHTUNGTRENUNG(full)/6-31++G** level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion-p interaction. The complexes of 1 with anions are characterized by means of the Bader theory of "atoms-in-molecules," and the physical nature of the interaction has been analyzed by means of the molecular interaction potential with polarization tool. Experimental evidence of anion-p interactions involving seven-membered rings has been found in the solid state.
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dc.relation.isformatof Versió preprint del document publicat a: https://doi.org/10.1002/cphc.200700100
dc.relation.ispartof Chemphyschem, 2007, vol. 8, num. 8, p. 1182-1187
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title A theoretical study of anion-pi interactions in seven-membered rings
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion
dc.date.updated 2018-10-08T10:49:17Z
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/10.1002/cphc.200700100

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