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Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion
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SYSNO ASEP 0380346 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion Author(s) Toman, Petr (UMCH-V) RID, ORCID
Makrlík, E. (CZ)
Vaňura, P. (CZ)Source Title Chemical Physics Letters. - : Elsevier - ISSN 0009-2614
Roč. 547, 21 September (2012), s. 63-65Number of pages 3 s. Language eng - English Country NL - Netherlands Keywords bambus[6]uril ; receptor ; cyanide anion Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP205/10/2280 GA ČR - Czech Science Foundation (CSF) Institutional support UMCH-V - RVO:61389013 CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000308668500013 DOI https://doi.org/10.1016/j.cplett.2012.07.057 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2013
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