About: Extraction and DFT study on the complexation of K+ with a hexaarylbenzene

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About: Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor 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 γ-activity measurements, the exchange extraction constant corresponding to the equilibrium between K+ (aq) + 1Cs+(nb) and 1K+ (nb) + Cs+(aq) taking part in the two–phase water–nitrobenzene system (1 = hexaarylbenzene – based polyaromatic receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (K+, 1Cs+) = –1.0. Further, the stability constant of the hexaarylbenzene–based polyaromatic receptor K+ complex in nitrobenzene saturated with water was calculated: log βnb (1K+) = 5.1. By using quantum chemical DFT calculations, the most probable structure of the 1K+ complex was solved. In this complex, the cation K+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation–π interaction. The calculated binding energy of the resulting complex 1K+ is –282.8 kJ/mol, confirming the relatively high stability of the considered cationic complex species. From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium between K+ (aq) + 1Cs+(nb) and 1K+ (nb) + Cs+(aq) taking part in the two–phase water–nitrobenzene system (1 = hexaarylbenzene – based polyaromatic receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (K+, 1Cs+) = –1.0. Further, the stability constant of the hexaarylbenzene–based polyaromatic receptor K+ complex in nitrobenzene saturated with water was calculated: log βnb (1K+) = 5.1. By using quantum chemical DFT calculations, the most probable structure of the 1K+ complex was solved. In this complex, the cation K+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation–π interaction. The calculated binding energy of the resulting complex 1K+ is –282.8 kJ/mol, confirming the relatively high stability of the considered cationic complex species. (en)
Title	Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor (en)
skos:prefLabel	Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor (en)
skos:notation	RIV/61389013:_____/10:00356372!RIV11-GA0-61389013
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), S, Z(AV0Z40500505), Z(MSM4977751303)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Toman, 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	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	258586
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/10:00356372
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hexaarylbenzene-based polyaromatic receptor; potassium cation; complexation (en)
http://linked.open.../riv/klicoveSlovo	complexation hexaarylbenzene-based polyaromatic receptor potassium cation
http://linked.open...odStatuVydavatele	SI - Slovinská republika
http://linked.open...ontrolniKodProRIV	[789291424D47]
http://linked.open...i/riv/nazevZdroje	Acta Chimica Slovenica
http://linked.open...in/vavai/riv/obor	BM
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	2010
http://linked.open...v/svazekPeriodika	57
http://linked.open...iv/tvurceVysledku	Makrlík, E. Rathore, R. Toman, Petr Vaňura, P.
http://linked.open...ain/vavai/riv/wos	000285675000027
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 Predikce poruch heterogenních materiálů, komponent mechanických a biomechanických systémů.
issn	1318-0207
number of pages	5 (xsd:int)

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