About: Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril

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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)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	By using quantum mechanical density functional theory (DFT) calculations, the most probable structure of the decamethylcucurbit[5]uril-NH4 ? cationic complex species was derived. In this complex, the ammonium cation NH4 ? is bound by one linear hydrogen bond and two bifurcated hydrogen bonds to the five carbonyl oxygens of the parent macrocyclic receptor. The interaction energy of the resulting cationic complex was found to be -372.0 kJ mol-1, which confirms the formation of this complex species. By using quantum mechanical density functional theory (DFT) calculations, the most probable structure of the decamethylcucurbit[5]uril-NH4 ? cationic complex species was derived. In this complex, the ammonium cation NH4 ? is bound by one linear hydrogen bond and two bifurcated hydrogen bonds to the five carbonyl oxygens of the parent macrocyclic receptor. The interaction energy of the resulting cationic complex was found to be -372.0 kJ mol-1, which confirms the formation of this complex species. (en)
Title	Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril (en)
skos:prefLabel	Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril Theoretical study on the interaction of the ammonium cation with decamethyl[5]uril (en)
skos:notation	RIV/60461373:22340/14:43897106!RIV15-MSM-22340___
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Bureš, Michal 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	50262
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/14:43897106
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	decamethyl5uril; with; cation; ammonium; the; interaction; study; Theoretical (en)
http://linked.open.../riv/klicoveSlovo	cation interaction study with decamethyl5uril the Theoretical ammonium
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[4E76BEF850E4]
http://linked.open...i/riv/nazevZdroje	Monatshefte für Chemie
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	145
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Vaňura, Petr Bureš, Michal
issn	0026-9247
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00706-014-1182-0
http://localhost/t...ganizacniJednotka	22340

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