Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.
نویسندگان
چکیده
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.
منابع مشابه
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عنوان ژورنال:
- The journal of physical chemistry. A
دوره 112 43 شماره
صفحات -
تاریخ انتشار 2008