DFT-calculated structure of protonated tetraphenyl p - tert -butylcalix[4]arene tetraketone |
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| Authors: | Ji?í Dybal Emanuel Makrlík Jan Budka and Petr Vaňura |
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| Institution: | (1) Faculty of Applied Sciences, University of West Bohemia, Plzeň, Czech Republic;(2) Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic;(3) Institute of Chemical Technology, Prague, Czech Republic |
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| Abstract: | Using DFT calculations, two of the most probable structures (A, B) of the tetraphenyl p-tert-butylcalix4]arene tetraketone·H3O+ cationic complex species were derived. The hydroxonium ion H3O+, placed in the coordination cavity formed by the calix4]arene lower-rim groups, is bound by strong hydrogen bonds to the
phenoxy oxygen atoms of the calix4]arene ligand (structures A, B) and also to one carbonyl oxygen (structure B). |
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