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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F12%3A43893193%21RIV13-MSM-22340___
rdf:type
n5:Vysledek skos:Concept
dcterms:description
From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1.Cs+ (nb) ? 1.HL+ (nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = protonated hexamethylenetetramine, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1.Cs+) = 0.5 +- 0.1. Further, the stability constant of the 1.HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C as log betanb (1.HL+) = 5.8 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1.HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1.HL+ having C3 symmetry, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation - pí interaction. From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1.Cs+ (nb) ? 1.HL+ (nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = protonated hexamethylenetetramine, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1.Cs+) = 0.5 +- 0.1. Further, the stability constant of the 1.HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C as log betanb (1.HL+) = 5.8 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1.HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1.HL+ having C3 symmetry, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation - pí interaction.
dcterms:title
Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study
skos:prefLabel
Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study
skos:notation
RIV/60461373:22340/12:43893193!RIV13-MSM-22340___
n5:predkladatel
n7:orjk%3A22340
n3:aktivita
n14:S n14:P n14:Z
n3:aktivity
P(GAP205/10/2280), S, Z(AV0Z40500505)
n3:cisloPeriodika
1
n3:dodaniDat
n18:2013
n3:domaciTvurceVysledku
n15:9665803
n3:druhVysledku
n13:J
n3:duvernostUdaju
n20:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
128778
n3:idVysledku
RIV/60461373:22340/12:43893193
n3:jazykVysledku
n10:eng
n3:klicovaSlova
Structure; Hexaarylbenzene - based receptor; Protonated hexamethylenetetramine; Complexation; DFT; Extraction
n3:klicoveSlovo
n6:Complexation n6:Extraction n6:Hexaarylbenzene n6:Protonated%20hexamethylenetetramine n6:DFT n6:Structure
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[653D278506E2]
n3:nazevZdroje
Journal of Molecular Structure
n3:obor
n16:CB
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n12:GAP205%2F10%2F2280
n3:rokUplatneniVysledku
n18:2012
n3:svazekPeriodika
1014
n3:tvurceVysledku
Rathore, Rajendra Makrlík, Emanuel Vaňura, Petr Toman, Petr
n3:wos
000302762100002
n3:zamer
n21:AV0Z40500505
s:issn
0022-2860
s:numberOfPages
5
n19:doi
10.1016/j.molstruc.2012.01.037
n17:organizacniJednotka
22340