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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F08%3A00020706%21RIV09-MSM-22340___
rdf:type
skos:Concept n17:Vysledek
dcterms:description
Using H-1 and C-13 NMR, FT IR spectroscopy together with quantum mechanical DFT calculations, we show that tetraethyl p-tert-butylcalix[4]arene tetraacetate (1) forms a stable equimolecular complex with proton in the form of hydroxonium ion in acetonitrile-d(3). Protons for this complex were offered by hydrogen bis(1,2-dicarbollyl) cobaltate (HDCC) and converted to hydroxonium ions by traces of water. The complex 1.H3O+ adopts a slightly asymmetric conformation, which is distinctly more cone-like than ligand 1. According to spectral evidence, the hydroxonium ion H3O+ is bound mainly to three of the phenoxy oxygen atoms of 1 by strong hydrogen bonds leaving the ester carbonyl groups, which are the usual coordination site for metal cations, free. Theoretical DFT calculations support the bonding to phenoxy oxygen atoms but slightly prefer a structure with one of the carbonyls being involved in the coordination. Pomocí 1H a 13C NMR, FT IČ spektroskopie spolu kvantově mechanickým DFT výpočtem byla prokázána tvorba komplexu iontu H3O+ s tetraethyl p-terc-butylkalix[4]aren tetraacetátem a zjištěna jeho struktura Using H-1 and C-13 NMR, FT IR spectroscopy together with quantum mechanical DFT calculations, we show that tetraethyl p-tert-butylcalix[4]arene tetraacetate (1) forms a stable equimolecular complex with proton in the form of hydroxonium ion in acetonitrile-d(3). Protons for this complex were offered by hydrogen bis(1,2-dicarbollyl) cobaltate (HDCC) and converted to hydroxonium ions by traces of water. The complex 1.H3O+ adopts a slightly asymmetric conformation, which is distinctly more cone-like than ligand 1. According to spectral evidence, the hydroxonium ion H3O+ is bound mainly to three of the phenoxy oxygen atoms of 1 by strong hydrogen bonds leaving the ester carbonyl groups, which are the usual coordination site for metal cations, free. Theoretical DFT calculations support the bonding to phenoxy oxygen atoms but slightly prefer a structure with one of the carbonyls being involved in the coordination.
dcterms:title
Experimentální důkaz neobvyklé protonizace tetraethyl p-terc-butylkalix[4]aren tetraacetátu a nejpravděpodobnější struktura vzniklého komplexu Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex
skos:prefLabel
Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex Experimentální důkaz neobvyklé protonizace tetraethyl p-terc-butylkalix[4]aren tetraacetátu a nejpravděpodobnější struktura vzniklého komplexu Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex
skos:notation
RIV/60461373:22340/08:00020706!RIV09-MSM-22340___
n3:aktivita
n13:Z
n3:aktivity
Z(MSM4977751303), Z(MSM6046137307)
n3:cisloPeriodika
4
n3:dodaniDat
n9:2009
n3:domaciTvurceVysledku
n18:9665803
n3:druhVysledku
n15:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n8:predkladatel
n3:idSjednocenehoVysledku
367187
n3:idVysledku
RIV/60461373:22340/08:00020706
n3:jazykVysledku
n7:eng
n3:klicovaSlova
calixarene complex; protonation; NMR; DFT
n3:klicoveSlovo
n4:protonation n4:DFT n4:NMR n4:calixarene%20complex
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[449F05A92E7C]
n3:nazevZdroje
Supramolecular Chemistry
n3:obor
n11:CB
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n9:2008
n3:svazekPeriodika
20
n3:tvurceVysledku
Makrlík, E. Vaňura, Petr Dybal, J. Kříž, J.
n3:wos
000255373200006
n3:zamer
n16:MSM6046137307 n16:MSM4977751303
s:issn
1061-0278
s:numberOfPages
9
n10:organizacniJednotka
22340