About: Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation

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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+. (en)
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 (en)
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 (en)
skos:notation	RIV/60461373:22340/12:43893332!RIV13-MSM-22340___
http://linked.open...avai/predkladatel	Fakulta chemicko-inženýrská
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Vaňura, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	135537
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/12:43893332
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	complex structure; DFT calculations; extraction and stability constants; water-nitrobenzene system; complexation; ammonium cation; Beauvericin (en)
http://linked.open.../riv/klicoveSlovo	Beauvericin extraction and stability constants water-nitrobenzene system DFT calculations complexation complex structure ammonium cation
http://linked.open...odStatuVydavatele	SI - Slovinská republika
http://linked.open...ontrolniKodProRIV	[84E875BE4844]
http://linked.open...i/riv/nazevZdroje	Acta Chimica Slovenica
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	59
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000305826700028
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	1318-0207
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Experimental and Theoretical Study on the Complexation of Beauvericin with the Ammonium Cation

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