About: Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	From extraction experiments and gamma-activity measurements, the extraction constan corresponding to the equilibrium NH4+(aq) + 1 center dot Na+(nb) double left right arrow 1 center dot NH4 (+)(nb) + Na+(aq) taking place in the two-phase water - nitrobenzene system (1 = dibenzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (NH4+,1 center dot Na+) = -0.1 +/- 0.1. Further, the stability constant of the 1 center dot NH4+ complex species in water-saturated nitrobenzene was calculated for a temperature 25 degrees C as log beta (1 center dot NH4+) = 5.7 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1 center dot NH4+ cationic complex was derived. In this complex, the %22central%22 cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding ethereal oxygen atoms of the parent crown ligand 1. The interaction energy of the resulting complex 1 center dot NH4+ was found to be -796.1 kJ/mol, confirming From extraction experiments and gamma-activity measurements, the extraction constan corresponding to the equilibrium NH4+(aq) + 1 center dot Na+(nb) double left right arrow 1 center dot NH4 (+)(nb) + Na+(aq) taking place in the two-phase water - nitrobenzene system (1 = dibenzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (NH4+,1 center dot Na+) = -0.1 +/- 0.1. Further, the stability constant of the 1 center dot NH4+ complex species in water-saturated nitrobenzene was calculated for a temperature 25 degrees C as log beta (1 center dot NH4+) = 5.7 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1 center dot NH4+ cationic complex was derived. In this complex, the %22central%22 cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding ethereal oxygen atoms of the parent crown ligand 1. The interaction energy of the resulting complex 1 center dot NH4+ was found to be -796.1 kJ/mol, confirming (en)
Title	Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study (en)
skos:prefLabel	Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study (en)
skos:notation	RIV/60460709:41330/13:60897!RIV14-MSM-41330___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Makrlík, Emanuel
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	Česká zemědělská univerzita v Praze / Fakulta životního prostředí
http://linked.open...dnocenehoVysledku	66473
http://linked.open...ai/riv/idVysledku	RIV/60460709:41330/13:60897
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ammonium cation, dibenzo-18-crown-6, complexation, extraction and stability constants, water-nitrobenzene system, DFT, complex structure (en)
http://linked.open.../riv/klicoveSlovo	Ammonium cation dibenzo-18-crown-6 extraction and stability constants water-nitrobenzene system DFT complexation complex structure
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[C658893B9C24]
http://linked.open...i/riv/nazevZdroje	ACTA CHIMICA SLOVENICA
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	60
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000317014600028
issn	1318-0207
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	41330

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