RI-MP2 and MPWB1K Study of pi-Anion-pi' Complexes: MPWB1K Performance and Some Additivity Aspects

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dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Russo, Nino
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-09T11:01:22Z
dc.identifier.uri http://hdl.handle.net/11201/148010
dc.description.abstract [eng] Several sandwich complexes of hexafluorobenzene, trifluorobenzene, s-triazine, and trifluoro-s-triazine with halides, nitrate, and carbonate anions have been optimized at the RI-MP2/6-31++G** (full and frozen core), B3LYP/6-31++G**, and MPWB1K/6-31++G** levels of theory. All possible combinations of the π-systems and anions (to generate the sandwich π anion π0 complexes) have been computed and analyzed using the aforementioned levels of theory. This allows us to evaluate the reliability and the performance of the MPWB1K functional to compute the binding energies of the anion π complexes and to analyze the additivity of the interaction in π anion π0 complexes where the aromatic rings are of different nature (π-acidity). We have also explored the Cambridge Structural Database and several interesting X-ray structures that support the theoretical calculations that have been found.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/ct200405w
dc.relation.ispartof Journal Of Chemical Theory And Computation, 2011, vol. 50, num. 2, p. 415-418
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title RI-MP2 and MPWB1K Study of pi-Anion-pi' Complexes: MPWB1K Performance and Some Additivity Aspects
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-09T11:01:22Z
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/10.1021/ct200405w

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