About: A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://acta.chem-soc.si/58/58-3-611.pdf
Description	From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium N2H+5 (aq) + 1.Cs+(nb) <–> 1.N2H+5 (nb) + Cs+(aq) taking place in the two–phase water–nitrobenzene system (1 =hexaarylbenzene–based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (N2H+5, 1.Cs+)= –1.2. Further, the stability constant of the complex 1.N2H+5 in nitrobenzene saturated with water was calculated: log βnb (1.N2H+5) = 5.6. Using quantum chemical calculations, the most probable structure of this complex was solved. In this complex, the cation N2H+5 synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation–π interaction. Finally, the calculated binding energy of the resulting complex is –270.5 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 N2H+5 (aq) + 1.Cs+(nb) <–> 1.N2H+5 (nb) + Cs+(aq) taking place in the two–phase water–nitrobenzene system (1 =hexaarylbenzene–based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (N2H+5, 1.Cs+)= –1.2. Further, the stability constant of the complex 1.N2H+5 in nitrobenzene saturated with water was calculated: log βnb (1.N2H+5) = 5.6. Using quantum chemical calculations, the most probable structure of this complex was solved. In this complex, the cation N2H+5 synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation–π interaction. Finally, the calculated binding energy of the resulting complex is –270.5 kJ/mol, confirming the relatively high stability of the considered cationic complex species. (en)
Title	A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor (en)
skos:prefLabel	A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor (en)
skos:notation	RIV/61389013:_____/11:00364678!RIV12-AV0-61389013
http://linked.open...avai/predkladatel	Ústav makromolekulární chemie AV ČR, v. v. i.
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	3
http://linked.open...vai/riv/dodaniDat	2012
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	183665
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/11:00364678
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hexaarylbenzene – based receptor; N2H+ 5 cation; complexation (en)
http://linked.open.../riv/klicoveSlovo	N2H+ 5 cation complexation hexaarylbenzene – based receptor
http://linked.open...odStatuVydavatele	SI - Slovinská republika
http://linked.open...ontrolniKodProRIV	[699248F5957A]
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	2011
http://linked.open...v/svazekPeriodika	58
http://linked.open...iv/tvurceVysledku	Makrlík, E. Rathore, R. Toman, Petr Vaňura, P.
http://linked.open...ain/vavai/riv/wos	000295872200032
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)
is http://linked.open...avai/riv/vysledek of	A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor

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