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Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor

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    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  

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