Theoretical ab initio study of anion-pi interactions in inorganic rings

Bauzá Riera, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio

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dc.contributor.author	Bauzá Riera, Antonio
dc.contributor.author	Quiñonero Santiago, David
dc.contributor.author	Deyà Serra, Pere Maria
dc.contributor.author	Frontera Beccaria, Antonio
dc.date.accessioned	2018-12-12T11:08:15Z
dc.identifier.uri	http://hdl.handle.net/11201/148659
dc.description.abstract	[eng] Complexes of anions with several six-membered inorganic rings with more or less aromatic character have been optimized at the RI-MP2/aug-cc-pVDZ level of theory. The rings studied are hexazine (N6), boroxine (B3O3H3), borazine (B3N3H6), 1,3,5,2,4,6-triazatriborinine (B3N3) ring, and borthiin (B3S3H3). The anion-p complexes are energetically favorable and the interaction has been characterized by means of the Bader's theory of 'atoms-in-molecules' and partitioning the energy using the SAPT method. Experimental evidence of the importance of this interaction in some inorganic rings has been obtained from the Cambridge Structural Database.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2012.01.079
dc.relation.ispartof	Chemical Physics Letters, 2012, vol. 530, p. 145-150
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Theoretical ab initio study of anion-pi interactions in inorganic rings
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-12-12T11:08:15Z
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.2012.01.079