About: Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study

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About: Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.molstruc.2014.01.089
Description	On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+(aq) + 1.Na+(nb) double left right arrow 1.Tl+ (nb) + Ne(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex, (Tl+, 1.Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1,Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Tl+)= 4.5 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Tl+. was derived. In the resulting complex, the %22central%22 cation Tl+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand I. Besides, the whole 1.Tl+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1.Tl+ complex was found to be -359.0 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 Tl+(aq) + 1.Na+(nb) double left right arrow 1.Tl+ (nb) + Ne(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex, (Tl+, 1.Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1,Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Tl+)= 4.5 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Tl+. was derived. In the resulting complex, the %22central%22 cation Tl+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand I. Besides, the whole 1.Tl+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1.Tl+ complex was found to be -359.0 kJ/mol, confirming also the formation of this cationic species. (en)
Title	Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study (en)
skos:prefLabel	Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study (en)
skos:notation	RIV/60461373:22810/14:43897068!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	22297
http://linked.open...ai/riv/idVysledku	RIV/60461373:22810/14:43897068
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structures; DET calculations; Extraction and stability constants; Complexation; Antamanide; Univalent thallium cation (en)
http://linked.open.../riv/klicoveSlovo	DET calculations Univalent thallium cation Complexation Structures Extraction and stability constants Antamanide
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[A2675AD90BF3]
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	1064
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Makrlík, Emanuel Vaňura, Petr Ruzza, Paolo
http://linked.open...ain/vavai/riv/wos	000334082400016
issn	0022-2860
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molstruc.2014.01.089
http://localhost/t...ganizacniJednotka	22810

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