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Theoretical study on the protonation of cucurbit[6]uril
- 1.0364542 - ÚMCH 2012 RIV AT eng J - Journal Article
Toman, Petr - Makrlík, E. - Vaňura, P.
Theoretical study on the protonation of cucurbit[6]uril.
Monatshefte fur Chemie. Roč. 142, č. 10 (2011), s. 993-996. ISSN 0026-9247. E-ISSN 1434-4475
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Keywords : cucurbiturils * macrocycles * protonation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.532, year: 2011
The most probable structures of the cucurbit[6]uril.H3O+ and cucurbit[6]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.
Permanent Link: http://hdl.handle.net/11104/0006557
Number of the records: 1