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Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor
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SYSNO ASEP 0350519 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical study on the complexation of the sodium cation with a hexaarylbenzene-based receptor Author(s) Toman, Petr (UMCH-V) RID, ORCID
Makrlík, E. (CZ)
Vaňura, P. (CZ)
Kašička, Václav (UOCHB-X) RID, ORCID
Rathore, R. (US)Source Title Monatshefte fur Chemie. - : Springer - ISSN 0026-9247
Roč. 141, č. 12 (2010), s. 1309-1311Number of pages 3 s. Language eng - English Country AT - Austria Keywords receptors ; macrocycles ; compexation Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP205/10/2280 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40500505 - UMCH-V (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000284160900006 DOI 10.1007/s00706-010-0400-7 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2011
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