A combined extraction and DFT study on the complexation of H3O+ with a hexaarylbenzene-based receptor |
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| Authors: | Petr Toman Emanuel Makrlík Petr Vaňura Václav Ka?i?ka and Rajendra Rathore |
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| Institution: | (1) Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic;(2) Faculty of Applied Sciences, University of West Bohemia, Pilsen, Czech Republic;(3) Department of Analytical Chemistry, Faculty of Chemical Engineering, Institute of Chemical Technology, Prague, Czech Republic;(4) Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic;(5) Department of Chemistry, Marquette University, Milwaukee, WI, USA; |
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| Abstract: | Abstract By means of theoretical calculations at density functional level, the complex structure of a hexaarylbenzene-based receptor
with Na+ was derived. In the resulting complex having C
3 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–π interaction. |
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