About: Extraction and DFT study on interaction of the cesium cation with enniatin B

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.molstruc.2014.07.072
Description	By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq) + A(-)(aq)+ 1(nb)reversible arrow 1.Cs+(nb) + A(-)(nb) taking place in the two-phase water-nitrobenzene system (A(-) = picrate, I = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as logK(ex)(1.Cs+, A(-)) = 2.3 +/- 0.1. Further, the stability constant of the 1.Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Cs+) = 4.2 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Cs+ was derived. In the resulting 1.Cs+ complex, which is most energetically favored, the %22central%22 cation Cs+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered complex 1.Cs+ was found to be -228.3 kJ/mol, confirming the formation of this investigated complex as well. By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq) + A(-)(aq)+ 1(nb)reversible arrow 1.Cs+(nb) + A(-)(nb) taking place in the two-phase water-nitrobenzene system (A(-) = picrate, I = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as logK(ex)(1.Cs+, A(-)) = 2.3 +/- 0.1. Further, the stability constant of the 1.Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Cs+) = 4.2 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Cs+ was derived. In the resulting 1.Cs+ complex, which is most energetically favored, the %22central%22 cation Cs+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered complex 1.Cs+ was found to be -228.3 kJ/mol, confirming the formation of this investigated complex as well. (en)
Title	Extraction and DFT study on interaction of the cesium cation with enniatin B Extraction and DFT study on interaction of the cesium cation with enniatin B (en)
skos:prefLabel	Extraction and DFT study on interaction of the cesium cation with enniatin B Extraction and DFT study on interaction of the cesium cation with enniatin B (en)
skos:notation	RIV/60461373:22810/14:43897264!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	16222
http://linked.open...ai/riv/idVysledku	RIV/60461373:22810/14:43897264
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structures; DFT calculations; Complexation; Enniatin B; Cesium cation (en)
http://linked.open.../riv/klicoveSlovo	Cesium cation Complexation DFT calculations Structures Enniatin B
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[56A48A536F35]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Structure
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	1076
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Makrlík, Emanuel Vaňura, Petr Raich, Ivan
http://linked.open...ain/vavai/riv/wos	000343613400073
issn	0022-2860
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molstruc.2014.07.072
http://localhost/t...ganizacniJednotka	22810

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