About: Protonation of antamanide: Experimental and theoretical study

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.molliq.2014.03.019
Description	On the basis of extraction experiments and gama-activitymeasurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1?Na+(nb)?1?H3O+(nb)+Na+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (H3O+,1?Na+) = ?0.4 +- 0.1. Further, the stability constant of the 1?H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log betanb (1?H3O+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1?H3O+ was derived. In the resulting complex, the %22central%22 cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand 1. Besides, the whole 1?H3O+ complex structure is stabilized by two intramolecular H-bonds. The interaction energy of the considered 1?H3O+ complex was found to be ?458.7 kJ/mol, confirming also the formation of this cationic species. On the basis of extraction experiments and gama-activitymeasurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1?Na+(nb)?1?H3O+(nb)+Na+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (H3O+,1?Na+) = ?0.4 +- 0.1. Further, the stability constant of the 1?H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log betanb (1?H3O+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1?H3O+ was derived. In the resulting complex, the %22central%22 cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand 1. Besides, the whole 1?H3O+ complex structure is stabilized by two intramolecular H-bonds. The interaction energy of the considered 1?H3O+ complex was found to be ?458.7 kJ/mol, confirming also the formation of this cationic species. (en)
Title	Protonation of antamanide: Experimental and theoretical study Protonation of antamanide: Experimental and theoretical study (en)
skos:prefLabel	Protonation of antamanide: Experimental and theoretical study Protonation of antamanide: Experimental and theoretical study (en)
skos:notation	RIV/60461373:22810/14:43897074!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	40530
http://linked.open...ai/riv/idVysledku	RIV/60461373:22810/14:43897074
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	H3O+ cation, Antamanide, Protonation, DFT calculations, Structures (en)
http://linked.open.../riv/klicoveSlovo	H3O+ cation DFT calculations Structures Protonation Antamanide
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[2D5B909DB6B0]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Liquids
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	196
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Makrlík, Emanuel Vaňura, Petr Ruzza, Paolo
http://linked.open...ain/vavai/riv/wos	000337857700022
issn	0167-7322
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molliq.2014.03.019
http://localhost/t...ganizacniJednotka	22810

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