Počet záznamů: 1

A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor

  1. 1.
    0364678 - UMCH-V 2012 RIV SI eng J - Článek v odborném periodiku
    Makrlík, E. - Toman, Petr - Vaňura, P. - Rathore, R.
    A combined experimental and DFT study on the complexation of the hydrazinium cation with a hexaarylbenzene - based receptor.
    Acta Chimica Slovenica. Roč. 58, č. 3 (2011), s. 611-615 ISSN 1318-0207
    Grant CEP: GA ČR(CZ) GAP205/10/2280
    Výzkumný záměr: CEZ:AV0Z40500505
    Klíčová slova: hexaarylbenzene – based receptor * N2H+ 5 cation * complexation
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 1.328, rok: 2011
    http://acta.chem-soc.si/58/58-3-611.pdf http://acta.chem-soc.si/58/58-3-611.pdf

    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.
    Trvalý link: http://hdl.handle.net/11104/0006559