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| rdf:type
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| 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). (en)
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| 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 (en)
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| 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 (en)
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| skos:notation
| - RIV/49777513:23520/11:43915419!RIV13-MSM-23520___
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(1ET400500402), P(GA203/08/1428), P(GA203/09/0675), Z(AV0Z40500505), Z(AV0Z40550506), Z(MSM4977751303)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/49777513:23520/11:43915419
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - Affinity capillary electrophoresis, Binding constant, Density functional theory, Hexaarylbenzene derivatives, Non-covalent interactions (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - DE - Spolková republika Německo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - JOURNAL OF SEPARATION SCIENCE
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Ehala, Sille
- Kašička, Václav
- Makrlík, Emanuel
- Rathore, Rajendra
- Toman, Petr
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
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| http://localhost/t...ganizacniJednotka
| |
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