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A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor
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SYSNO ASEP 0364678 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor Tvůrce(i) Makrlík, E. (CZ)
Toman, Petr (UMCH-V) RID, ORCID
Vaňura, P. (CZ)
Rathore, R. (US)Zdroj.dok. Acta Chimica Slovenica. - : Slovensko Kemijsko Drustvo - ISSN 1318-0207
Roč. 58, č. 3 (2011), s. 611-615Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. SI - Slovinsko Klíč. slova hexaarylbenzene – based receptor ; N2H+ 5 cation ; complexation Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEP GAP205/10/2280 GA ČR - Grantová agentura ČR CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000295872200032 Anotace 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. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2012 Elektronická adresa http://acta.chem-soc.si/58/58-3-611.pdf
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