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Bambus[6]uril as a Novel Macrocyclic Receptor for the Nitrate Anion

Petr Toman, Emanuel Makrlík, Petr Vanura


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.



Bambus[6]uril, nitrate anion, complexation, DFT calculations, structures

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Copyright (c) 2013 Petr Toman, Emanuel Makrlík, Petr Vanura

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