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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F12%3A43893332%21RIV13-MSM-22340___
rdf:type
n9:Vysledek skos:Concept
dcterms:description
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 °C 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+. 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 °C 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+.
dcterms:title
Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation
skos:prefLabel
Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation
skos:notation
RIV/60461373:22340/12:43893332!RIV13-MSM-22340___
n9:predkladatel
n11:orjk%3A22340
n3:aktivita
n8:S n8:P n8:Z
n3:aktivity
P(GAP205/10/2280), S, Z(AV0Z40500505)
n3:cisloPeriodika
2
n3:dodaniDat
n19:2013
n3:domaciTvurceVysledku
n13:9665803
n3:druhVysledku
n15:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
135537
n3:idVysledku
RIV/60461373:22340/12:43893332
n3:jazykVysledku
n6:eng
n3:klicovaSlova
complex structure; DFT calculations; extraction and stability constants; water-nitrobenzene system; complexation; ammonium cation; Beauvericin
n3:klicoveSlovo
n4:extraction%20and%20stability%20constants n4:Beauvericin n4:complexation n4:complex%20structure n4:ammonium%20cation n4:DFT%20calculations n4:water-nitrobenzene%20system
n3:kodStatuVydavatele
SI - Slovinská republika
n3:kontrolniKodProRIV
[84E875BE4844]
n3:nazevZdroje
Acta Chimica Slovenica
n3:obor
n17:CB
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:projekt
n16:GAP205%2F10%2F2280
n3:rokUplatneniVysledku
n19:2012
n3:svazekPeriodika
59
n3:tvurceVysledku
Makrlík, Emanuel Vaňura, Petr Toman, Petr
n3:wos
000305826700028
n3:zamer
n14:AV0Z40500505
s:issn
1318-0207
s:numberOfPages
5
n20:organizacniJednotka
22340