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Theoretical study on the protonation of cucurbit[6]uril |
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| Authors: | Petr Toman Emanuel Makrlík and Petr Vaňura |
| 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, Faculty of Chemical Engineering, Institute of Chemical Technology, Prague, Czech Republic; |
| Abstract: | AbstractThe most probable structures of the cucurbit6]uril·H3O+ and cucurbit6]uril·(H3O+)2 cationic complex species have been derived by quantum mechanical DFT calculations. In these two complexes, each of the H3O+ ions is bound by three strong linear hydrogen bonds to three carbonyl oxygen atoms of the parent macrocycle. |
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