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Title

Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases

AuthorsAlkorta, Ibon ; Blanco, Fernando; Solimannejad, Mohammad; Elguero, José
Issue Date2008
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 112: 10856- 10863 (2008)
AbstractA theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/ aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH⋯N hydrogen bond and the other one with a X⋯ halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes. © 2008 American Chemical Society.
Publisher version (URL)http://dx.doi.org/10.1021/jp806101t
URIhttp://hdl.handle.net/10261/66770
DOI10.1021/jp806101t
Identifiersdoi: 10.1021/jp806101t
issn: 1089-5639
Appears in Collections:(IQM) Artículos
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