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dc.contributor.authorDel Bene, Janet E.-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2013-01-15T14:39:53Z-
dc.date.available2013-01-15T14:39:53Z-
dc.date.issued2011-
dc.identifierdoi: 10.1016/j.cplett.2011.03.085-
dc.identifierissn: 0009-2614-
dc.identifier.citationChemical Physics Letters 508: 6- 9 (2011)-
dc.identifier.urihttp://hdl.handle.net/10261/64159-
dc.description.abstractAb initio calculations have been carried out to investigate the structures, binding energies, and spin-spin coupling constants of complexes with FCl as the Lewis acid and a series of sp, sp2, and sp3 hybridized nitrogen bases. These properties indicate that neutral complexes are stabilized by traditional F-Cl⋯N halogen bonds, although the chlorine-shared character of the bond is greater with sp2 and sp3 bases. Thus, these complexes are dramatically different from neutral complexes FCl:CNX with sp hybridized carbon bases, which exhibit traditional, chlorine-shared, and ion-pair halogen bonds. © 2011 Elsevier B.V. All rights reserved.-
dc.language.isoeng-
dc.publisherElsevier-
dc.rightsclosedAccess-
dc.titleDo nitrogen bases form chlorine-shared and ion-pair halogen bonds?-
dc.typeartículo-
dc.identifier.doi10.1016/j.cplett.2011.03.085-
dc.relation.publisherversionhttp://dx.doi.org/10.1016/j.cplett.2011.03.085-
dc.date.updated2013-01-15T14:39:53Z-
dc.description.versionPeer Reviewed-
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