About: Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate

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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	Pomocí kvantově chemických DFT výpočtů byla stanovena nejpravděpodobnější struktura komplexu H3O+ s hexaethyl calix[6]arene hexaacetate. V tomto komplexu je hydroxoniový ion vázán ke třem karbonylovým atomům kyslíku silnými vodíkovými vazbami a ke třem fenoxylovým atomům kyslíku poněkud slabšími vodíkovými vazbami. (cs) By using quantum mechanical DFT calculations, the most probable structure of the 1.H3O+ complex species was predicted. In this complex, the hydroxonium ion H3O+ is bound partly to three carbonyl oxygen atoms by strong hydrogen bonds and partly to three alternate phenoxy oxygens by somewhat weaker hydrogen bonds. By using quantum mechanical DFT calculations, the most probable structure of the 1.H3O+ complex species was predicted. In this complex, the hydroxonium ion H3O+ is bound partly to three carbonyl oxygen atoms by strong hydrogen bonds and partly to three alternate phenoxy oxygens by somewhat weaker hydrogen bonds. (en)
Title	Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate Experimentální a teoretické studium komplexace H3O+ s hexaethyl calix[6]arene hexaacetate (cs) Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate (en)
skos:prefLabel	Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate Experimentální a teoretické studium komplexace H3O+ s hexaethyl calix[6]arene hexaacetate (cs) Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate (en)
skos:notation	RIV/61389013:_____/07:00080915!RIV07-AV0-61389013
http://linked.open.../vavai/riv/strany	519;525
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400500402), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Dybal, Jiří
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	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	414150
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/07:00080915
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydroxonium cation; calixarene compound; water-nitrobenzene system (en)
http://linked.open.../riv/klicoveSlovo	water-nitrobenzene system calixarene compound hydroxonium cation
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[BAE2D000C19E]
http://linked.open...i/riv/nazevZdroje	Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	221
http://linked.open...iv/tvurceVysledku	Dybal, Jiří Makrlík, E. Vaňura, P. Lang, J.
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	0942-9352
number of pages	7 (xsd:int)

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