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J Phys Chem A. 2008 Oct 30;112(43):10856-63. doi: 10.1021/jp806101t. Epub 2008 Oct 7.

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

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  • 1Instituto de Quimica Medica (CSIC), Juan de la Cierva, 3; 28006-Madrid, Spain.


A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, 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...N 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.

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