About: A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites

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About: A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites Goto Sponge NotDistinct Permalink

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 dependence of the 27Al NMR shielding on the framework aluminum position and on the charge-compensating cation coordination and hydration was investigated for MCM-58 zeolite. NMR shielding constants were calculated with the large cluster models (about 20 framework tetrahedra) at the geometries optimized at the periodic DFT level, employing the PW91 exchange-correlation functional. The dependence of the 27Al NMR shielding on the framework aluminum position and on the charge-compensating cation coordination and hydration was investigated for MCM-58 zeolite. NMR shielding constants were calculated with the large cluster models (about 20 framework tetrahedra) at the geometries optimized at the periodic DFT level, employing the PW91 exchange-correlation functional. (en) Byla studována závislost 27 Al NMR chmických posunů na pozici mřížkového hliníku, kompenzujícího kationtu a na stupni hydratace v zeolitu MCM-58. NMR parametry byly počítány pomocí velkých klastrových modelů (okolo 20 TO4 jednotek) v geometriích optimalizovaných pomocí periodické DFT užívající PW91 funkcionálu. (cs)
Title	A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites (en) Jednoduchá korelace mezi průměrnými T-O-T úhly a Al MAS NMR chemickým posunem neplatí ve vysokosilikátových zeolitech (cs)
skos:prefLabel	A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites A simple correlation between average T-O-T angles and 27Al MAS NMR chemical shifts does not hold in high-silica zeolites (en) Jednoduchá korelace mezi průměrnými T-O-T úhly a Al MAS NMR chemickým posunem neplatí ve vysokosilikátových zeolitech (cs)
skos:notation	RIV/61388963:_____/05:00024824!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany	279;283
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(KJB4040402), P(LC512), Z(AV0Z4055905)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Kučera, Jan Nachtigall, 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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	511086
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/05:00024824
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	27AI NMR; DFT; zeolite structure (en)
http://linked.open.../riv/klicoveSlovo	DFT 27AI NMR zeolite structure
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[D49745DCDC3F]
http://linked.open...i/riv/nazevZdroje	Microporous and Mesoporous Materials
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Tailoring the zeolite properties for catalytic applications
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	85
http://linked.open...iv/tvurceVysledku	Kučera, Jan Nachtigall, Petr
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology
issn	1387-1811
number of pages	5 (xsd:int)

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