About: A combined extraction and DFT study on the complexation of K+ with valinomycin

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The extraction constant corresponding to the equilibrium K+(aq) + 1.Cs+(nb) equil. 1.K+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system was evaluated as -0.9 +/- 0.1. By using DFT calculations, the most probable structure of the 1.K+ complex species was derived, with the valinomycin part stabilized by strong bond interactions of K+ with six ester carbonyl oxygen atoms. The calculated stabilization energy of the considered cationic complex species 1.K+ is -376.1 kJ/mol, confirming the very high stability of the complex. The extraction constant corresponding to the equilibrium K+(aq) + 1.Cs+(nb) equil. 1.K+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system was evaluated as -0.9 +/- 0.1. By using DFT calculations, the most probable structure of the 1.K+ complex species was derived, with the valinomycin part stabilized by strong bond interactions of K+ with six ester carbonyl oxygen atoms. The calculated stabilization energy of the considered cationic complex species 1.K+ is -376.1 kJ/mol, confirming the very high stability of the complex. (en)
Title	A combined extraction and DFT study on the complexation of K+ with valinomycin A combined extraction and DFT study on the complexation of K+ with valinomycin (en)
skos:prefLabel	A combined extraction and DFT study on the complexation of K+ with valinomycin A combined extraction and DFT study on the complexation of K+ with valinomycin (en)
skos:notation	RIV/61389013:_____/09:00332179!RIV10-AV0-61389013
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(1ET400500402), S, Z(AV0Z40500505), Z(MSM4977751303)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Dybal, Jiří
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	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	301165
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/09:00332179
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	antibiotics; macrocycles; stability constant (en)
http://linked.open.../riv/klicoveSlovo	stability constant antibiotics macrocycles
http://linked.open...odStatuVydavatele	AT - Rakouská republika
http://linked.open...ontrolniKodProRIV	[1736179FDB74]
http://linked.open...i/riv/nazevZdroje	Monatshefte fur Chemie
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	140
http://linked.open...iv/tvurceVysledku	Dybal, Jiří Makrlík, E. Vaňura, P.
http://linked.open...ain/vavai/riv/wos	000271503500004
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 Predikce poruch heterogenních materiálů, komponent mechanických a biomechanických systémů.
issn	0026-9247
number of pages	4 (xsd:int)

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