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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F12%3A43893173%21RIV13-MSM-22340___
rdf:type
n4:Vysledek skos:Concept
dcterms:description
Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril center dot H3O+ and bambus[6]uril center dot(H3O+)(2) cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor. Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril center dot H3O+ and bambus[6]uril center dot(H3O+)(2) cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor.
dcterms:title
Theoretical study on the protonation of bambus[6]uril Theoretical study on the protonation of bambus[6]uril
skos:prefLabel
Theoretical study on the protonation of bambus[6]uril Theoretical study on the protonation of bambus[6]uril
skos:notation
RIV/60461373:22340/12:43893173!RIV13-MSM-22340___
n4:predkladatel
n21:orjk%3A22340
n5:aktivita
n12:S n12:P n12:Z
n5:aktivity
P(GAP205/10/2280), S, Z(AV0Z40500505)
n5:cisloPeriodika
3
n5:dodaniDat
n16:2013
n5:domaciTvurceVysledku
n20:9665803
n5:druhVysledku
n15:J
n5:duvernostUdaju
n19:S
n5:entitaPredkladatele
n13:predkladatel
n5:idSjednocenehoVysledku
174213
n5:idVysledku
RIV/60461373:22340/12:43893173
n5:jazykVysledku
n8:eng
n5:klicovaSlova
Complex structure; Ab initio calculations; Protonation; Macrocycles; Receptors
n5:klicoveSlovo
n7:Macrocycles n7:Receptors n7:Protonation n7:Complex%20structure n7:Ab%20initio%20calculations
n5:kodStatuVydavatele
DE - Spolková republika Německo
n5:kontrolniKodProRIV
[B4E60D94E24F]
n5:nazevZdroje
Monatshefte für Chemie
n5:obor
n17:CB
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
3
n5:projekt
n10:GAP205%2F10%2F2280
n5:rokUplatneniVysledku
n16:2012
n5:svazekPeriodika
143
n5:tvurceVysledku
Vaňura, Petr Makrlík, Emanuel Toman, Petr
n5:wos
000300293500005
n5:zamer
n11:AV0Z40500505
s:issn
0026-9247
s:numberOfPages
4
n14:doi
10.1007/s00706-011-0682-4
n3:organizacniJednotka
22340