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Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic receptor
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SYSNO ASEP 0356372 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Extraction and DFT study on the complexation of K+ with a hexaarylbenzene - based polyaromatic 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. 57, č. 4 (2010), s. 948-952Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. SI - Slovinsko Klíč. slova hexaarylbenzene-based polyaromatic receptor ; potassium 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 000285675000027 Anotace From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium between K+ (aq) + 1•Cs+(nb) and 1•K+ (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+, 1•Cs+) = –1.0. Further, the stability constant of the hexaarylbenzene–based polyaromatic receptor • K+ complex in nitrobenzene saturated with water was calculated: log βnb (1•K+) = 5.1. By using quantum chemical DFT calculations, the most probable structure of the 1•K+ 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 1•K+ is –282.8 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 2011
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