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Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor

SYSNO ASEP	0346358
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor
Author(s)	Makrlík, E. (CZ) Toman, Petr (UMCH-V)_{RID, ORCID} Vaňura, P. (CZ) Selucký, P. (CZ) Rathore, R. (US)
Source Title	Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860 Roč. 977, 1-3 (2010), s. 254-257
Number of pages	4 s.
Language	eng - English
Country	NL - Netherlands
Keywords	extraction ; DFT ; complexation
Subject RIV	CD - Macromolecular Chemistry
R&D Projects	GAP205/10/2280 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40500505 - UMCH-V (2005-2011)
UT WOS	000280498600035
DOI	10.1016/j.molstruc.2010.05.042
Annotation	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.
Workplace	Institute of Macromolecular Chemistry
Contact	Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358
Year of Publishing	2011

Number of the records: 1