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• W2316165013 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 = benzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K ex (H 3 O + , 1·Na + )=-0.8±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 + )=6.3±0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1·H 3 O + cationic complex species was derived. In this complex, the hydroxonium ion H 3 O + is bound by three strong linear hydrogen bonds to one (Ar–O–CH 2 ) ethereal oxygen and two (CH 2 –O–CH 2 ) ethereal oxygen atoms of the parent crown ligand 1. The interaction energy was found to be -401.4kJ/mol, confirming the formation of the considered complex 1·H 3 O + ." @default.
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• W2316165013 date "2010-12-09" @default.
• W2316165013 modified "2023-10-14" @default.
• W2316165013 title "Protonation of Benzo-18-crown-6: Extraction and DFT Study" @default.
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• W2316165013 doi "https://doi.org/10.1524/zpch.2011.0013" @default.
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