Počet záznamů: 1

Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions

  1. 1.
    0363235 - UMCH-V 2012 RIV AT eng J - Článek v odborném periodiku
    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
    Grant CEP: GA ČR(CZ) GAP205/10/2280
    Výzkumný záměr: CEZ:AV0Z40500505
    Klíčová slova: receptors * macrocycles * complexation
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 1.532, rok: 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-.
    Trvalý link: http://hdl.handle.net/11104/0006528