0363235 - ÚMCH 2012 RIV AT eng J - Journal Article
Toman, Petr - Makrlík, E. - Vaňura, P.
Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions.
Monatshefte fur Chemie. Roč. 142, č. 9 (2011), s. 881-884. ISSN 0026-9247. E-ISSN 1434-4475
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Keywords : receptors * macrocycles * complexation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.532, year: 2011

By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril.Cl-, bambus[6]uril.Br-, and bambus[6]uril.I- anionic complex species were derived. In these three complexes, each of the considered univalent halide anions, included in the center of the macrocyclic cavity, is bound by 12 weak C–H_X- (X- = Cl-, Br-, I-) hydrogen bonds between methine hydrogen atoms on the convex face of the glycoluril units and the respective anion. The lengths of the C–H_X- hydrogen bonds increase in the order Cl-/Br-/I-.
Permanent Link: http://hdl.handle.net/11104/0006528