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dc.contributor.authorROZAS, ISABELen
dc.date.accessioned2011-08-15T12:00:05Z
dc.date.available2011-08-15T12:00:05Z
dc.date.issued2011en
dc.date.submitted2011en
dc.identifier.citationF. Blanco, B. Kelly, I. Alkorta, I. Rozas, J. Elguero, Cation π interactions: complexes of Guanidinium and simple aromatic systems, Chemical Physics Letters, 511, 1-3, 2011, 129-134en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/58655
dc.descriptionPUBLISHEDen
dc.description.abstractWe have theoretically studied, in gas phase and using PCM-water solvation, the complexes established by the biologically relevant guanidinium cation and simple aromatic systems (benzene, naphthalene and pyridine). In gas phase only hydrogen bonded complexes were obtained, whereas using PCM-water different cation?? complexes for the three aromatic systems were found. The interactions established within these complexes have been analyzed by means of the Atoms in Molecules and Natural Bond Orbital approaches. Finally, experimental evidence of the cation?? interactions created by guanidinium was found in the crystal structure of N-(5-methylpyridin-2-yl)guanidinium chloride, which was also theoretically analyzed.en
dc.format.extent129-134en
dc.language.isoenen
dc.relation.ispartofseriesChemical Physics Lettersen
dc.relation.ispartofseries511en
dc.relation.ispartofseries1-3en
dc.rightsYen
dc.subjectBiochemistryen
dc.subjectGuanidiniumen
dc.titleCation-π interactions: complexes of Guanidinium and simple aromatic systemsen
dc.typeJournal Articleen
dc.contributor.sponsorHigher Education Authority (HEA)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/rozasien
dc.identifier.rssinternalid73618en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://dx.doi.org/10.1016/j.cplett.2011.06.012en


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