About: On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The preferred Cu+ sites and formation of mono-, di-, and tricarbonyl complexes in the Cu-FER were investigated at the periodic density functional theory level and by means of FTIR spectroscopy. The site-specificity of adsorption enthalpies of CO on Cu-FER and of vibrational frequencies of polycarbonyl complexes were investigated for various Cu+ sites in Cu-FER. The preferred Cu+ sites and formation of mono-, di-, and tricarbonyl complexes in the Cu-FER were investigated at the periodic density functional theory level and by means of FTIR spectroscopy. The site-specificity of adsorption enthalpies of CO on Cu-FER and of vibrational frequencies of polycarbonyl complexes were investigated for various Cu+ sites in Cu-FER. (en) Stabilita polykarbonylových komplexů (mono-, di- a tri-) v Cu-FER byla studována pomocí periodických DFT (density functional) výpočtů a s použitím FTIR spektroskopie. Adsorpční entalpie a vibrační CO frekvence pro různá aktivní centra v systému Cu-FER byly zkoumány s ohledem na možnost jejich rozlišení v IČ spektrech. (cs)
Title	On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study (en) Experimentální a teoretické studium polykarbonylových komplexů v Cu-zeolitech (cs)
skos:prefLabel	On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study (en) Experimentální a teoretické studium polykarbonylových komplexů v Cu-zeolitech (cs)
skos:notation	RIV/61388963:_____/06:00047109!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	5535;5542
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/0324), P(IAA400550613), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	47
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Bludský, Ota Rubeš, Miroslav
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	490506
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00047109
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	vibrational dynamics; IR spectroscopy; periodic DFT (en)
http://linked.open.../riv/klicoveSlovo	vibrational dynamics IR spectroscopy periodic DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[1B7FEA3D0539]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Bridging the gap between experimental and theoretical characterization of metal-ion exchanged zeolites Dynamics of molecules and ions in complex molecular environments
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Bulánek, R. Bludský, Ota Nachtigall, Petr Rubeš, Miroslav Drobná, H.
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1463-9076
number of pages	8 (xsd:int)
is http://linked.open...avai/riv/vysledek of	On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study

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