About: Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study

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About: Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+ (aq) + 1.Cs+ (nb) double left right arrow 1.Tl+ (nb) + Cs+ (aq) taking place in the two-phase water-nitrobenzene system (1 = 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (Tl+, 1.Cs+) = -2.1 +/- 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+) = 11.6 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the cationic complex species 1.Tl+, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting 1.Tl+ complex, the %22central%22 cation Tl+ is bound by eight strong bond interactions to six oxygen atoms from the 18-crown-6 moiety and to two carbons of the respective two benzene rings of the pare From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+ (aq) + 1.Cs+ (nb) double left right arrow 1.Tl+ (nb) + Cs+ (aq) taking place in the two-phase water-nitrobenzene system (1 = 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (Tl+, 1.Cs+) = -2.1 +/- 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+) = 11.6 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the cationic complex species 1.Tl+, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting 1.Tl+ complex, the %22central%22 cation Tl+ is bound by eight strong bond interactions to six oxygen atoms from the 18-crown-6 moiety and to two carbons of the respective two benzene rings of the pare (en)
Title	Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study (en)
skos:prefLabel	Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study (en)
skos:notation	RIV/60460709:41330/13:60888!RIV14-MSM-41330___
http://linked.open...avai/riv/aktivita	I P S
http://linked.open...avai/riv/aktivity	I, P(GA203/09/1478), S
http://linked.open...iv/cisloPeriodika	1042
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Makrlík, Emanuel
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	Česká zemědělská univerzita v Praze / Fakulta životního prostředí
http://linked.open...dnocenehoVysledku	80658
http://linked.open...ai/riv/idVysledku	RIV/60460709:41330/13:60888
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Thallium cation, Substituted calix[4]arene-crown-6 compound, Complexation, Extraction and stability constants, DFT calculations, Structures (en)
http://linked.open.../riv/klicoveSlovo	Substituted calix[4]arene-crown-6 compound Complexation DFT calculations Structures Extraction and stability constants Thallium cation
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[908635879931]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF MOLECULAR STRUCTURE
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Poloxamers and their modification – micelisation and gelation mechanism
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	2013
http://linked.open...iv/tvurceVysledku	Dybal, Jiří Makrlík, Emanuel Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000319711000010
issn	0022-2860
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	41330

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