Počet záznamů: 1
Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor
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SYSNO ASEP 0346358 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor Tvůrce(i) Makrlík, E. (CZ)
Toman, Petr (UMCH-V) RID, ORCID
Vaňura, P. (CZ)
Selucký, P. (CZ)
Rathore, R. (US)Zdroj.dok. Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860
Roč. 977, 1-3 (2010), s. 254-257Poč.str. 4 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova extraction ; DFT ; complexation Vědní obor RIV CD - Makromolekulární chemie CEP GAP205/10/2280 GA ČR - Grantová agentura ČR CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000280498600035 DOI 10.1016/j.molstruc.2010.05.042 Anotace The stability constant of the complex of hexaarylbenzene (HAB) - based receptor and ammonium cation in nitrobenzene saturated with water was determined from extraction experiments and gamma-activity measurements. Further, using quantum chemical DFT calculations, two most probable structures of the studied complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex, having C_3 symmetry, the ammonium cation synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation-pi interaction. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2011
Počet záznamů: 1