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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F12%3A43893241%21RIV13-MSM-22340___
rdf:type
n7:Vysledek skos:Concept
dcterms:description
By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril?F? anionic complex species was derived. In this complex having C3 symmetry, the fluoride anion F?, included in the macrocyclic cavity, is bound by six weak C-H?F? hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered F? ion. By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril?F? anionic complex species was derived. In this complex having C3 symmetry, the fluoride anion F?, included in the macrocyclic cavity, is bound by six weak C-H?F? hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered F? ion.
dcterms:title
Theoretical study on the complexation of bambus[6]uril with the fluoride anion Theoretical study on the complexation of bambus[6]uril with the fluoride anion
skos:prefLabel
Theoretical study on the complexation of bambus[6]uril with the fluoride anion Theoretical study on the complexation of bambus[6]uril with the fluoride anion
skos:notation
RIV/60461373:22340/12:43893241!RIV13-MSM-22340___
n7:predkladatel
n21:orjk%3A22340
n4:aktivita
n10:S n10:P n10:I n10:Z
n4:aktivity
I, P(GAP205/10/2280), S, Z(AV0Z40500505)
n4:cisloPeriodika
1
n4:dodaniDat
n18:2013
n4:domaciTvurceVysledku
n19:9665803
n4:druhVysledku
n14:J
n4:duvernostUdaju
n17:S
n4:entitaPredkladatele
n13:predkladatel
n4:idSjednocenehoVysledku
174212
n4:idVysledku
RIV/60461373:22340/12:43893241
n4:jazykVysledku
n6:eng
n4:klicovaSlova
Structure; DFT; Complexation; Fluoride anion; Bambus[6]uril
n4:klicoveSlovo
n5:DFT n5:Complexation n5:Structure n5:Bambus%5B6%5Duril n5:Fluoride%20anion
n4:kodStatuVydavatele
NL - Nizozemsko
n4:kontrolniKodProRIV
[92774CD61BAF]
n4:nazevZdroje
Computational and Theoretical Chemistry
n4:obor
n16:CB
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
3
n4:projekt
n9:GAP205%2F10%2F2280
n4:rokUplatneniVysledku
n18:2012
n4:svazekPeriodika
989
n4:tvurceVysledku
Vaňura, Petr Toman, Petr Makrlík, Emanuel
n4:wos
000303908600015
n4:zamer
n11:AV0Z40500505
s:issn
2210-271X
s:numberOfPages
3
n15:doi
10.1016/j.comptc.2012.03.001
n20:organizacniJednotka
22340