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Title

Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

AuthorsDel Bene, Janet E.; Alkorta, Ibon ; Elguero, José
Issue Date2011
PublisherElsevier
CitationChemical Physics Letters 508: 6- 9 (2011)
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.
Publisher version (URL)http://dx.doi.org/10.1016/j.cplett.2011.03.085
URIhttp://hdl.handle.net/10261/64159
DOI10.1016/j.cplett.2011.03.085
Identifiersdoi: 10.1016/j.cplett.2011.03.085
issn: 0009-2614
Appears in Collections:(IQM) Artículos
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