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

Show simple item record Bauzá Riera, Antonio Quiñonero Santiago, David Deyà Serra, Pere Maria Frontera Beccaria, Antonio 2018-12-12T11:08:15Z
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:
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 2018-12-12T11:08:15Z 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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