Unexpected nonadditivity effects in anion-pi complexes

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dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-04T10:40:53Z
dc.identifier.uri http://hdl.handle.net/11201/147920
dc.description.abstract [eng] Several complexes of fluorine-substituted ethyne, ethene, butadiene, benzene, and [n]radialenes (n = 3 5) with two anions have been optimized at the RI-MP2/aug-cc-pVTZ level of theory. The additivity of the anion π interaction was studied depending on the number of double bonds and fluorine atoms. Interesting nonadditivity effects were observed in the aromatic and antiaromatic complexes, which were analyzed by partitioning the total interaction energy into individual components, using Bader's theory of "atoms in molecules" and changes in the aromatic character of the ring upon complexation.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp2038416
dc.relation.ispartof Journal of Physical Chemistry A, 2011, vol. 115, num. 16, p. 7849-7857
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Unexpected nonadditivity effects in anion-pi complexes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-04T10:40:54Z
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/jp2038416

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