About: Extraction and DFT study on the complexation of the strontium cation with enniatin B

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About: Extraction and DFT study on the complexation of the strontium cation with enniatin B Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0301010414001414
Description	By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A . (aq) + 1(nb) reversible arrow 1 . Sr2+(nb) + 2A . (nb) occurring in the two-phase waternitrobenzene system (A(-) = picrate, 1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 . Sr2+, 2A(-)) = 3.4 +/- 0.1. Further, the stability constant of the 1 . Sr2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 . Sr2+) = 12.5 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proved 1 . Sr2+ cationic complex was derived. In the resulting complex, which is most energetically favored, the %22central%22 cation Sr2+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered 1 . Sr2+ complex was found to be -877.4 kJ/mol, confirming also the formation of this complex. By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A . (aq) + 1(nb) reversible arrow 1 . Sr2+(nb) + 2A . (nb) occurring in the two-phase waternitrobenzene system (A(-) = picrate, 1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 . Sr2+, 2A(-)) = 3.4 +/- 0.1. Further, the stability constant of the 1 . Sr2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 . Sr2+) = 12.5 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proved 1 . Sr2+ cationic complex was derived. In the resulting complex, which is most energetically favored, the %22central%22 cation Sr2+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered 1 . Sr2+ complex was found to be -877.4 kJ/mol, confirming also the formation of this complex. (en)
Title	Extraction and DFT study on the complexation of the strontium cation with enniatin B Extraction and DFT study on the complexation of the strontium cation with enniatin B (en)
skos:prefLabel	Extraction and DFT study on the complexation of the strontium cation with enniatin B Extraction and DFT study on the complexation of the strontium cation with enniatin B (en)
skos:notation	RIV/60461373:22810/14:43897126!RIV15-MSM-22810___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	neuvedeno
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Böhm, Stanislav
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 / Rektorát
http://linked.open...dnocenehoVysledku	16223
http://linked.open...ai/riv/idVysledku	RIV/60461373:22810/14:43897126
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structures; DFT calculations; Complexation; Enniatin B; Strontium cation (en)
http://linked.open.../riv/klicoveSlovo	Strontium cation Complexation DFT calculations Structures Enniatin B
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[B9F0AB3AC2B0]
http://linked.open...i/riv/nazevZdroje	Chemical Physics
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	439
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Makrlík, Emanuel Vaňura, Petr Raich, Ivan
http://linked.open...ain/vavai/riv/wos	000338705600013
issn	0301-0104
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.chemphys.2014.05.011
http://localhost/t...ganizacniJednotka	22810

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