Anion-pi interactions in [S4N3]+ rings

Show simple item record Bauzá Riera, Antonio Quiñonero Santiago, David Deyà Serra, Pere Maria Frontera Beccaria, Antonio 2018-12-12T11:47:36Z
dc.description.abstract [eng] In 1996 J. Derek Woollins reported ''p-facial'' interactions between the chloride anion and the seven-membered aromatic [S4N3]+ and inorganic ring (Polyhedron, 1996, 15, 4603-4605). In spite of this manuscript has not been highlighted before (only 5 citations so far), it can be considered as a pioneering work in the field of noncovalent interactions involving anions, since unprecedented anion-p contacts were described as ''p-facial'' interactions. In this manuscript several complexes of [S4N3]+ with anions were optimized at the BP86-D3/def2-TZVPD level of theory and compared to X-ray structures retrieved from the CSD. We have evaluated the interaction energies between the chloride and nitrate anions and the [S4N3]+ ring. The anion-p complexes are energetically favourable and the complexation has been characterized by means of Bader's theory of ''atoms in molecules''. Moreover, the p-orbitals of the [S4N3]+ ring have been computed and the aromaticity of the 10-p electron seven membered ring was analysed.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof New Journal of Chemistry, 2013, vol. 37, p. 2636-2641
dc.rights (c) Bauzá Riera, Antonio et al., 2013
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Anion-pi interactions in [S4N3]+ rings
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-12-12T11:47:36Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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