0380346 - ÚMCH 2013 RIV NL eng J - Journal Article
Toman, Petr - Makrlík, E. - Vaňura, P.
Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion.
Chemical Physics Letters. Roč. 547, 21 September (2012), s. 63-65. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Institutional support: RVO:61389013
Keywords : bambus[6]uril * receptor * cyanide anion
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.145, year: 2012

By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril.CN- anionic complex species was derived. In this complex having C3 symmetry, the considered anion CN-, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units of the parent macrocyclic receptor and the anion CN-. The interaction energy of the resulting complex, involving the Boys–Bernardi counterpoise corrections of the basis set superposition error, was found to be -324.3 kJ mol-1, which confirms the formation of the mentioned anionic complex.
Permanent Link: http://hdl.handle.net/11104/0007135