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

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Deyà Serra, Pere Maria; Alkorta, Ibon; Elguero, José

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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