DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions.
نویسندگان
چکیده
By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril.ClO4- and bambus[6]uril.BF4- anionic complex species were derived. In these two complexes having C3 symmetry, each of the considered anions, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the respective anion.
منابع مشابه
Bambus[6]uril as a novel macrocyclic receptor for the nitrate anion.
By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril x NO3(-) anionic complex species was derived. In this complex having C3 symmetry, the nitrate anion NO3(-), included in the macrocyclic cavity, is bound by twelve weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered NO3(-) ion.
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ورودعنوان ژورنال:
- Acta chimica Slovenica
دوره 58 4 شماره
صفحات -
تاریخ انتشار 2011