About: Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion (en)
skos:prefLabel	Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion (en)
skos:notation	RIV/60461373:22340/12:43893389!RIV13-MSM-22340___
http://linked.open...avai/predkladatel	Fakulta chemicko-inženýrská
http://linked.open...avai/riv/aktivita	I P S Z
http://linked.open...avai/riv/aktivity	I, P(GAP205/10/2280), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	September
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Vaňura, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	124429
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/12:43893389
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Complex structures; DFT calculations; Cyanide anion; Bambus[6]uril; Makrocycles (en)
http://linked.open.../riv/klicoveSlovo	Complex structures Bambus[6]uril Cyanide anion Makrocycles DFT calculations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[36CBE545A9E9]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	547
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000308668500013
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0009-2614
number of pages	3 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2012.07.057
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Bambus[6]uril as a novel macrocyclic receptor for the cyanide anion

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