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Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor
- 1.0346358 - ÚMCH 2011 RIV NL eng J - Journal Article
Makrlík, E. - Toman, Petr - Vaňura, P. - Selucký, P. - Rathore, R.
Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor.
Journal of Molecular Structure. Roč. 977, 1-3 (2010), s. 254-257. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Keywords : extraction * DFT * complexation
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 1.599, year: 2010
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.
Permanent Link: http://hdl.handle.net/11104/0005973
Number of the records: 1