Theoretical study on the protonation of bambus[6]uril |
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Authors: | Petr Toman Emanuel Makrlík and Petr Vaňura |
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Institution: | (1) Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic;(2) Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Czech Republic;(3) Department of Analytical Chemistry, Institute of Chemical Technology, Prague, Czech Republic; |
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Abstract: | Abstract Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus6]uril·H3O+ and bambus6]uril·(H3O+)2 cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic
receptor. |
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