About: Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex

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About: Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex Goto Sponge Distinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 (cs) 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. 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. (en)
Title	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 (cs) Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex (en)
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 (cs) Experimental evidence for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex (en)
skos:notation	RIV/60461373:22340/08:00020706!RIV09-MSM-22340___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM4977751303), Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Vaňura, Petr
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	367187
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/08:00020706
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	calixarene complex; protonation; NMR; DFT (en)
http://linked.open.../riv/klicoveSlovo	NMR protonation DFT calixarene complex
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[449F05A92E7C]
http://linked.open...i/riv/nazevZdroje	Supramolecular Chemistry
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	20
http://linked.open...iv/tvurceVysledku	Makrlík, E. Vaňura, Petr Kříž, J. Dybal, J.
http://linked.open...ain/vavai/riv/wos	000255373200006
http://linked.open...n/vavai/riv/zamer	Predikce poruch heterogenních materiálů, komponent mechanických a biomechanických systémů. Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	1061-0278
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	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 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

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