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Structure and Binding Energy of Anion-pi and Cation-pi Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods.

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-26T10:48:16Z
dc.identifier.uri http://hdl.handle.net/11201/148287
dc.description.abstract [eng] Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The RI-MP2 method is considerably faster than the MP2 and the interaction energies and equilibrium distances are almost identical for both methods. A similar result is found when comparing DFT and density fitting DFT (DF-DFT) levels. Therefore RI-MP2 and DF-DFT methods are well suited for the study of ion-ð interactions.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp044616c
dc.relation.ispartof Journal of Physical Chemistry A, 2005, vol. 109, p. 4632-4637
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Structure and Binding Energy of Anion-pi and Cation-pi Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods.
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-26T10:48:16Z
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/jp044616c


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