Abstract
Summary. Both NMR spectra in nitrobenzene-d5 and highprecision quantum mechanical DFT calculations proved that tetramethyl p-tert-butylcalix[4]arene tetraketone binds hydroxonium cation H3O þ quite strongly to form an equimolar complex. Three different structures of the resulting complex species were indicated by the NMR spectra and the DFT calculations.
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