期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 43, 页码 10856-10863出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp806101t
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资金
- Spanish Ministerio de Educacion y Ciencia [CTQ2007-61901/BQU]
- Comunidad Autonoma de Madrid [MADRISOLAR, ref S-0505/PPQ/0225]
- CTI (CSIC)
A 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 center dot center dot center dot N hydrogen bond and the other one with a X center dot center dot center dot 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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