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MP2 study of the dual sigma/pi anion-binding affinity of fluorinated phthallic acid anhydrides

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dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Morey Salvà, Jeroni
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-25T07:54:39Z
dc.identifier.uri http://hdl.handle.net/11201/147636
dc.description.abstract [eng] Several complexes of fluorine-substituted phthallic acid anhydrides with chloride anion have been optimized at the RI-MP2(full)/6-31++G** level of theory. The presence of fluorine atoms attached to the aromatic ring increases the acidity of the aromatic hydrogen atoms. The dual ó/ð-binding affinity of title compounds have been studied by means of ab initio and molecular interaction potential with polarization (MIPp) calculations and Bader's theory of "atoms-in-molecules".
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp710572f
dc.relation.ispartof Journal of Physical Chemistry A, 2008, vol. 112, num. 7, p. 1622-1626
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title MP2 study of the dual sigma/pi anion-binding affinity of fluorinated phthallic acid anhydrides
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T07:54:39Z
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/jp710572f


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