About: Theoretical study on the protonation of cucurbit[6]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	The most probable structures of the cucurbit[6]uril.H3O+ and cucurbit[6]uril.(H3O+)2 cationic complex species have been derived by quantum mechanical DFT calculations. In these two complexes, each of the H3O+ ion sis bound by three strong linear hydrogen bonds to three carbonyl oxygen atoms of the parent macrocycle. The most probable structures of the cucurbit[6]uril.H3O+ and cucurbit[6]uril.(H3O+)2 cationic complex species have been derived by quantum mechanical DFT calculations. In these two complexes, each of the H3O+ ion sis bound by three strong linear hydrogen bonds to three carbonyl oxygen atoms of the parent macrocycle. (en)
Title	Theoretical study on the protonation of cucurbit[6]uril Theoretical study on the protonation of cucurbit[6]uril (en)
skos:prefLabel	Theoretical study on the protonation of cucurbit[6]uril Theoretical study on the protonation of cucurbit[6]uril (en)
skos:notation	RIV/60460709:41330/11:51762!RIV13-MSM-41330___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), S, Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2013
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	235114
http://linked.open...ai/riv/idVysledku	RIV/60460709:41330/11:51762
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	cucurbit[6]uril, protonation, DFT calculations, complex structures (en)
http://linked.open.../riv/klicoveSlovo	protonation complex structures cucurbit[6]uril DFT calculations
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[AFFB0BF0FBFE]
http://linked.open...i/riv/nazevZdroje	MONATSHEFTE FUR CHEMIE
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...vavai/riv/projekt	Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	142
http://linked.open...iv/tvurceVysledku	Makrlík, Emanuel Toman, Petr Vaňura, Petr
http://linked.open...ain/vavai/riv/wos	000297216000004
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	0026-9247
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	41330

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