About: Theoretical Study on the Protonation of Cucurbit[7]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 DFT calculations, the most probable structures of the cucurbit[7]uril center dot H3O+ and cucurbit[7]uril center dot(H3O+)(2) cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle. By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]uril center dot H3O+ and cucurbit[7]uril center dot(H3O+)(2) cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle. (en)
Title	Theoretical Study on the Protonation of Cucurbit[7]uril Theoretical Study on the Protonation of Cucurbit[7]uril (en)
skos:prefLabel	Theoretical Study on the Protonation of Cucurbit[7]uril Theoretical Study on the Protonation of Cucurbit[7]uril (en)
skos:notation	RIV/60460709:41330/13:60894!RIV14-MSM-41330___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	2
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	110843
http://linked.open...ai/riv/idVysledku	RIV/60460709:41330/13:60894
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Cucurbit[7]uril, protonation, H3O+ cation, DFT calculations, complex structures (en)
http://linked.open.../riv/klicoveSlovo	protonation complex structures Cucurbit[7]uril H3O+ cation DFT calculations
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[0A29EBB69B6C]
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	000322040900023
issn	1318-0207
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	41330

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