. . "135537" . "Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation"@en . . . "Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation" . "SI - Slovinsk\u00E1 republika" . "1318-0207" . "Acta Chimica Slovenica" . . . "RIV/60461373:22340/12:43893332!RIV13-MSM-22340___" . "5"^^ . "Makrl\u00EDk, Emanuel" . . . "000305826700028" . . . "complex structure; DFT calculations; extraction and stability constants; water-nitrobenzene system; complexation; ammonium cation; Beauvericin"@en . . "From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium NH4+(aq) + NaL+ (nb) = NH4L+(nb) + Na+ (aq) taking place in the two-phase water-nitrobenzene system (L = beauvericin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (NH4+, NaL+) = 1.5 +- 0.1. Further, the stability constant of the NH4L+ complex in water-saturated nitrobenzene was calculated for a temperature of 25 \u00B0C as log betanb(NH4L+) = 4.6 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the NH4L+ cationic complex species was derived. In this complex having C3 symmetry, the ammonium cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding oxygen atoms of the parent beauvericin ligand L. The interaction energy of the resulting complex NH4+ was found to be -828.8 kJ/mol, confirming the formation of the considered complex NH4L+."@en . "59" . "Va\u0148ura, Petr" . . . . . "Toman, Petr" . "1"^^ . "From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium NH4+(aq) + NaL+ (nb) = NH4L+(nb) + Na+ (aq) taking place in the two-phase water-nitrobenzene system (L = beauvericin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (NH4+, NaL+) = 1.5 +- 0.1. Further, the stability constant of the NH4L+ complex in water-saturated nitrobenzene was calculated for a temperature of 25 \u00B0C as log betanb(NH4L+) = 4.6 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the NH4L+ cationic complex species was derived. In this complex having C3 symmetry, the ammonium cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding oxygen atoms of the parent beauvericin ligand L. The interaction energy of the resulting complex NH4+ was found to be -828.8 kJ/mol, confirming the formation of the considered complex NH4L+." . "3"^^ . . . "2" . . "Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation"@en . "[84E875BE4844]" . . . "P(GAP205/10/2280), S, Z(AV0Z40500505)" . . "Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation" . "RIV/60461373:22340/12:43893332" . . "22340" . .