About: Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study

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About: Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: 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 gama-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1.Cs+ (nb) ? 1.HL+ (nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = protonated hexamethylenetetramine, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1.Cs+) = 0.5 +- 0.1. Further, the stability constant of the 1.HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C as log betanb (1.HL+) = 5.8 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1.HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1.HL+ having C3 symmetry, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation - pí interaction. From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1.Cs+ (nb) ? 1.HL+ (nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = protonated hexamethylenetetramine, 1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1.Cs+) = 0.5 +- 0.1. Further, the stability constant of the 1.HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C as log betanb (1.HL+) = 5.8 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1.HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1.HL+ having C3 symmetry, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation - pí interaction. (en)
Title	Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study (en)
skos:prefLabel	Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: experimental and theoretical study (en)
skos:notation	RIV/60461373:22340/12:43893193!RIV13-MSM-22340___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	1
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	128778
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/12:43893193
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structure; Hexaarylbenzene - based receptor; Protonated hexamethylenetetramine; Complexation; DFT; Extraction (en)
http://linked.open.../riv/klicoveSlovo	Complexation DFT Extraction Structure Hexaarylbenzene - based receptor Protonated hexamethylenetetramine
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[653D278506E2]
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...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	1014
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Rathore, Rajendra Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000302762100002
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	0022-2860
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molstruc.2012.01.037
http://localhost/t...ganizacniJednotka	22340

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