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Statements

Subject Item
n2:RIV%2F49777513%3A23520%2F11%3A43915419%21RIV13-MSM-23520___
rdf:type
skos:Concept n15:Vysledek
dcterms:description
In this study, two complementary approaches, affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations, have been employed for quantitative characterization and structure elucidation of the complex between hexaarylbenzene (HAB)-based receptor R and lithium ion Li1. First, by means of ACE, the apparent binding constant of LiR1 complex (KLiR1) in methanol was determined from the dependence of the effective electrophoretic mobilities of LiR1 complex on the concentration of lithium ions in the 25mM Tris/50mM chloroacetate background electrolyte (BGE) using non-linear regression analysis. Prior to regression analysis, the effective electrophoretic mobilities of the LiR1 complex were corrected to reference temperature 251C and constant ionic strength 25 mM. The apparent binding constant of the LiR1 complex in the above methanolic BGE was evaluated as logKLiR1 = 1.1570.09. Second, the most probable structures of nonhydrated LiR1 and hydrated LiR1 3H2O complexes were derived by DFT calculations. The optimized structure of the hydrated LiR1 3H2O complex was found to be more realistic than the nonhydrated LiR1 complex because of the considerably higher binding energy of LiR1 3H2O complex (500.4 kJ/mol) as compared with LiR1 complex (427.5 kJ/mol). In this study, two complementary approaches, affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations, have been employed for quantitative characterization and structure elucidation of the complex between hexaarylbenzene (HAB)-based receptor R and lithium ion Li1. First, by means of ACE, the apparent binding constant of LiR1 complex (KLiR1) in methanol was determined from the dependence of the effective electrophoretic mobilities of LiR1 complex on the concentration of lithium ions in the 25mM Tris/50mM chloroacetate background electrolyte (BGE) using non-linear regression analysis. Prior to regression analysis, the effective electrophoretic mobilities of the LiR1 complex were corrected to reference temperature 251C and constant ionic strength 25 mM. The apparent binding constant of the LiR1 complex in the above methanolic BGE was evaluated as logKLiR1 = 1.1570.09. Second, the most probable structures of nonhydrated LiR1 and hydrated LiR1 3H2O complexes were derived by DFT calculations. The optimized structure of the hydrated LiR1 3H2O complex was found to be more realistic than the nonhydrated LiR1 complex because of the considerably higher binding energy of LiR1 3H2O complex (500.4 kJ/mol) as compared with LiR1 complex (427.5 kJ/mol).
dcterms:title
Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion
skos:prefLabel
Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion
skos:notation
RIV/49777513:23520/11:43915419!RIV13-MSM-23520___
n15:predkladatel
n16:orjk%3A23520
n3:aktivita
n5:Z n5:P
n3:aktivity
P(1ET400500402), P(GA203/08/1428), P(GA203/09/0675), Z(AV0Z40500505), Z(AV0Z40550506), Z(MSM4977751303)
n3:cisloPeriodika
18
n3:dodaniDat
n10:2013
n3:domaciTvurceVysledku
n11:9843167
n3:druhVysledku
n20:J
n3:duvernostUdaju
n8:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
184817
n3:idVysledku
RIV/49777513:23520/11:43915419
n3:jazykVysledku
n17:eng
n3:klicovaSlova
Affinity capillary electrophoresis, Binding constant, Density functional theory, Hexaarylbenzene derivatives, Non-covalent interactions
n3:klicoveSlovo
n13:Affinity%20capillary%20electrophoresis n13:Density%20functional%20theory n13:Binding%20constant n13:Hexaarylbenzene%20derivatives n13:Non-covalent%20interactions
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[0E43863FA103]
n3:nazevZdroje
JOURNAL OF SEPARATION SCIENCE
n3:obor
n19:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:projekt
n7:GA203%2F09%2F0675 n7:1ET400500402 n7:GA203%2F08%2F1428
n3:rokUplatneniVysledku
n10:2011
n3:svazekPeriodika
34
n3:tvurceVysledku
Makrlík, Emanuel Toman, Petr Kašička, Václav Rathore, Rajendra Ehala, Sille
n3:zamer
n9:AV0Z40500505 n9:AV0Z40550506 n9:MSM4977751303
s:issn
1615-9306
s:numberOfPages
8
n14:doi
10.1002/jssc.201100092
n21:organizacniJednotka
23520