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Theoretical Study on the Protonation of Cucurbit[7]uril

Emanuel Makrlík, Petr Toman, Petr Vanŭra

Abstract


By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]urilH3O+ and cucur-bit[7]uril'(H3O+)2 cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.


Keywords


Cucurbit[7]uril; protonation; H3O+ cation; DFT calculations; complex structures

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

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