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Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor
- 1.0350519 - ÚMCH 2011 RIV AT eng J - Journal Article
Toman, Petr - Makrlík, E. - Vaňura, P. - Kašička, Václav - Rathore, R.
Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor.
Monatshefte fur Chemie. Roč. 141, č. 12 (2010), s. 1309-1311. ISSN 0026-9247. E-ISSN 1434-4475
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z40550506
Keywords : receptors * macrocycles * compexation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.356, year: 2010
By means of quantum chemical DFT calculations, the complex structure of a hexaarylbenzene-based receptor with Na+ was derived. In the resulting complex having C3 symmetry, the sodium cation synergistically interacts with the hydrophilic polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor via cation–.pi. interaction.
Permanent Link: http://hdl.handle.net/11104/0006137
Number of the records: 1