About: Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI.

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About: Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency has been applied to the CO molecule adsorbed on the Cu-exchanged MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the Madelung potential were investigated. Interaction of CO with zeolite frawork was described at the combined RI-BLYP/IPF level. The inner part of the combined model (RI-BLYP description) consisted of up to 23 TO4 tetrahedra. The effect of the Madelung potential on CO stretching frequencies was negligible.All Cu+ sites on the channel intersection and on thewall of the main channel are characterized by the CO stretching frequencies in the narrow range of 2159-2164 cm-1 in excellent agreement with experimental data. A scaling method based on the linear correlation between the CO bond length and the CO stretching frequency has been applied to the CO molecule adsorbed on the Cu-exchanged MFI zeolite. Effects of anharmonicity, cluster size, unit cell size, and the Madelung potential were investigated. Interaction of CO with zeolite frawork was described at the combined RI-BLYP/IPF level. The inner part of the combined model (RI-BLYP description) consisted of up to 23 TO4 tetrahedra. The effect of the Madelung potential on CO stretching frequencies was negligible.All Cu+ sites on the channel intersection and on thewall of the main channel are characterized by the CO stretching frequencies in the narrow range of 2159-2164 cm-1 in excellent agreement with experimental data. (en)
Title	Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. (en)
skos:prefLabel	Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the 'Near Spectroscopic Accuracy': CO Interaction with Cu+/MFI. (en)
skos:notation	RIV/61388955:_____/03:54030215!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	10381;10388
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Šilhan, Martin Nachtigall, Petr Bludský, Ota 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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	600280
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030215
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	copper carbonyls; near spectroscopic accuracy (en)
http://linked.open.../riv/klicoveSlovo	copper carbonyls near spectroscopic accuracy
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[1AD37460E406]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	107
http://linked.open...iv/tvurceVysledku	Bludský, Ota Nachtigall, Petr Nachtigallová, Dana Šilhan, Martin
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1089-5639
number of pages	8 (xsd:int)

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