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Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.contributor.author Alkorta, Ibon
dc.contributor.author Elguero, José
dc.date.accessioned 2018-09-25T10:45:07Z
dc.identifier.uri http://hdl.handle.net/11201/147655
dc.description.abstract [eng] A theoretical study of the complexes formed by two aromatic charged hydrocarbons, cyclopropenyl cation and phenalenyl anion, with benzene and triphenylene has been carried out. The binary complexes between the charged molecules and the neutral ones have been characterized as well as the ternary systems with the neutral systems acting as insulators of the charged ones. In the ternary complex a cooperative effect is observed both in the energy and in the geometry. In general, the interaction with ions reduces the aromaticity of the insulators.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2008.06.028
dc.relation.ispartof Chemical Physics Letters, 2008, vol. 460, p. 406-410
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T10:45:07Z
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/10.1016/j.cplett.2008.06.028


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