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- W1985776178 abstract "Abstract From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium H 3 O + (aq) + 1 · Na + (nb) ⇆ 1 ·H 3 O + (nb) + Na + (aq) taking place in the two-phase water–nitrobenzene system ( 1 = hexaethyl p-tert -butylcalix[6]arene hexaacetate; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K ex (H 3 O + , 1 ·Na + ) = −0.6 ± 0.1. Further, the stability constant of the 1 ·H 3 O + complex in water saturated nitrobenzene was calculated for a temperature of 25 °C as log β nb ( 1 ·H 3 O + ) = 6.8 ± 0. 2. By using quantum mechanical DFT calculations, the most probable structure of the 1 ·H 3 O + complex species was predicted. In this complex, the hydroxonium ion H 3 O + is bound partly to three carbonyl oxygen atoms by strong hydrogen bonds and partly to three alternate phenoxy oxygens by somewhat weaker hydrogen bonds." @default.
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- W1985776178 date "2007-11-01" @default.
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- W1985776178 title "Extraction and DFT study on the complexation of H3O+ with hexaethyl p-tert-butylcalix[6]arene hexaacetate" @default.
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- W1985776178 doi "https://doi.org/10.1016/j.molstruc.2007.01.037" @default.
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