. "From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1?Na+(nb)1?H3O+(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 Kex(H3O+,1?Na+)= 0.8?0.1. Further, the stability constant of the 1?H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25\u00B0C as log betanb(1?H3O+)=6.3?0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1?H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) 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?H3O+."@en . . . . . . "Makrl\u00EDk, Emanuel" . "From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1?Na+(nb)1?H3O+(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 Kex(H3O+,1?Na+)= 0.8?0.1. Further, the stability constant of the 1?H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25\u00B0C as log betanb(1?H3O+)=6.3?0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1?H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) 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?H3O+." . "10.1524/zpch.2011.0013" . . "4"^^ . . . "1"^^ . . "Protonation of Benzo-18-crown-6: Extraction and DFT Study"@en . . . "Protonation of Benzo-18-crown-6: Extraction and DFT Study" . "000288686200007" . . "Zeitschrift f\u00FCr Physikalische Chemie" . . . . "224861" . . "P(GAP205/10/2280), S, Z(AV0Z40500505), Z(AV0Z40550506), Z(MSM4977751303)" . . . "RIV/60461373:22340/11:43878712!RIV12-MSM-22340___" . "225" . "RIV/60461373:22340/11:43878712" . "Protonation of Benzo-18-crown-6: Extraction and DFT Study"@en . "6"^^ . . "Toman, Petr" . "Ka\u0161i\u010Dka, V." . . "22340" . . "Protonation of Benzo-18-crown-6: Extraction and DFT Study" . "[023338EF5CF5]" . . "DFT; Extraction and Stability Constants; Benzo-18-crown-6; Nitrobenzene; Protonation"@en . "0942-9352" . "2" . "DE - Spolkov\u00E1 republika N\u011Bmecko" . "Va\u0148ura, Petr" .