About: Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor

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Description	From extraction experiments and gama-activity measurements, the exchange extraction constant corresponding to the equilibrium TRIS+(aq) + 1.Cs+(nb) ? 1.TRIS+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (TRIS+ = (HOCH2)3C-NH3+, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (TRIS+, 1.Cs+) = -2.0 +- 0.1. Further, the stability constant of the hexaarylbenzene - based receptor .TRIS+ complex (abbrev. 1.TRIS+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C : log betanb (1.TRIS+) = 6.0 +- 0.2. By using quantum mechanical calculations, the most probable structure of the 1.TRIS+ complex species was solved. In this complex having C3 symmetry, the cation TRIS+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation - pí interaction. From extraction experiments and gama-activity measurements, the exchange extraction constant corresponding to the equilibrium TRIS+(aq) + 1.Cs+(nb) ? 1.TRIS+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (TRIS+ = (HOCH2)3C-NH3+, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (TRIS+, 1.Cs+) = -2.0 +- 0.1. Further, the stability constant of the hexaarylbenzene - based receptor .TRIS+ complex (abbrev. 1.TRIS+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C : log betanb (1.TRIS+) = 6.0 +- 0.2. By using quantum mechanical calculations, the most probable structure of the 1.TRIS+ complex species was solved. In this complex having C3 symmetry, the cation TRIS+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation - pí interaction. (en)
Title	Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor (en)
skos:prefLabel	Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor (en)
skos:notation	RIV/60461373:22340/12:43893884!RIV13-MSM-22340___
http://linked.open...avai/predkladatel	Fakulta chemicko-inženýrská
http://linked.open...avai/riv/aktivita	I P S Z
http://linked.open...avai/riv/aktivity	I, P(GAP205/10/2280), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Vaňura, Petr
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 / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	135949
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/12:43893884
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	complex structure; DFT; water-nitrobenzene system; extraction and stability constants; complexation; hexaarylbenzene - based receptor; TRIS+ (en)
http://linked.open.../riv/klicoveSlovo	extraction and stability constants water-nitrobenzene system DFT complexation complex structure TRIS+ hexaarylbenzene
http://linked.open...odStatuVydavatele	SI - Slovinská republika
http://linked.open...ontrolniKodProRIV	[BE825EC93768]
http://linked.open...i/riv/nazevZdroje	Acta Chimica Slovenica
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...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	59
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Rathore, Rajendra Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000313199100029
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
issn	1318-0207
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Extraction and DFT Study on the Complexation of the TRIS+ Cation with a Hexaarylbenzene-Based Receptor

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