About: Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Kombinace VTIR spektroskopie a DFT výpočtů byla použita ke studiu interakce CO se zeolitem K-FER. Na základě shody mezi experimentálními a teoretickými výsledky byly identifikovány následující typy karbonylů: (i) mono- a dikarbonyly vázané C atomem na izolovaných K+ iontech s frekvencemi 2163 a 2161 cm-1, (ii) komplexy vytvořené CO vázaným mezi dvěma K+ ionty vzdálenými od sebe 7-8 (duální pozice) s frekvencí 2148 cm-1 a (iii) isokarbonyly (vázané O atomem) s frekvencí 2116 cm-1. (cs) Interaction of CO with K-FER zeolite was investigated by a combination of variable temperature IR spectroscopy and computational study. Based on agreement between experimental and calculated results the following carbonyl complexes were identified: (i) mono- and dicarbonyl C-down complexes on single K+ sites characterized by IR absorption bands at 2163 and 2161 cm-1, respectively, (ii) complexes formed by CO bridging two K+ ions separated by about 7-8 (dual sites) characterized by a band at 2148 cm-1, and (iii) isocarbonyl (O-down) complexes characterized by a band at 2116 cm-1. Interaction of CO with K-FER zeolite was investigated by a combination of variable temperature IR spectroscopy and computational study. Based on agreement between experimental and calculated results the following carbonyl complexes were identified: (i) mono- and dicarbonyl C-down complexes on single K+ sites characterized by IR absorption bands at 2163 and 2161 cm-1, respectively, (ii) complexes formed by CO bridging two K+ ions separated by about 7-8 (dual sites) characterized by a band at 2148 cm-1, and (iii) isocarbonyl (O-down) complexes characterized by a band at 2116 cm-1. (en)
Title	Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER Single a duální kationtové pozice v zeolitech: Teoretická a FTIR studie adsorbce CO v zeolitu K-FER (cs) Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER (en)
skos:prefLabel	Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER Single a duální kationtové pozice v zeolitech: Teoretická a FTIR studie adsorbce CO v zeolitu K-FER (cs) Single and dual cation sites in zeolites: Theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER (en)
skos:notation	RIV/61388963:_____/06:00043637!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	22542;22550
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/0324), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	45
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Nachtigallová, Dana
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	499479
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00043637
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	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B6A3E2909F31]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (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
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	110
http://linked.open...iv/tvurceVysledku	Areán, C. O. Bulánek, R. Delgado, M. R. Frolich, K. Nachtigall, Petr Nachtigallová, Dana Garrone, E. Palomino, G. T.
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1520-6106
number of pages	9 (xsd:int)

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