About: Experimental and theoretical study on interaction of the potassium cation with antamanide

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium K+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot K+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (K+, 1 center dot Na+) = 0.2 +/- 0.1. Further, the stability constant of the 1 center dot K+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot K+) = 4.7 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1 center dot K+ was derived. In the resulting complex, the %22central'' cation K+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand 1. Besides, the whole 1 center dot K+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1 center dot K+ complex was found to be -346.6 kJ/mol, confirming also the formation of this cationic species. On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium K+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot K+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (K+, 1 center dot Na+) = 0.2 +/- 0.1. Further, the stability constant of the 1 center dot K+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot K+) = 4.7 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1 center dot K+ was derived. In the resulting complex, the %22central'' cation K+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand 1. Besides, the whole 1 center dot K+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1 center dot K+ complex was found to be -346.6 kJ/mol, confirming also the formation of this cationic species. (en)
Title	Experimental and theoretical study on interaction of the potassium cation with antamanide Experimental and theoretical study on interaction of the potassium cation with antamanide (en)
skos:prefLabel	Experimental and theoretical study on interaction of the potassium cation with antamanide Experimental and theoretical study on interaction of the potassium cation with antamanide (en)
skos:notation	RIV/60461373:22810/14:43897031!RIV15-MSM-22810___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	neuvedeno
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Böhm, Stanislav
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	Vysoká škola chemicko-technologická v Praze / Rektorát
http://linked.open...dnocenehoVysledku	15799
http://linked.open...ai/riv/idVysledku	RIV/60461373:22810/14:43897031
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structures; DFT calculations; Complexation; Antamanide; Potassium cation (en)
http://linked.open.../riv/klicoveSlovo	Complexation DFT calculations Structures Antamanide Potassium cation
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[F25EE96236BB]
http://linked.open...i/riv/nazevZdroje	Chemical Physics
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	433
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Makrlík, Emanuel Vaňura, Petr Ruzza, Paolo
http://linked.open...ain/vavai/riv/wos	000333405100010
issn	0301-0104
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.chemphys.2014.02.002
http://localhost/t...ganizacniJednotka	22810

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