About: Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper.

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About: Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The molecular structure of Cu(1,5-cod)(hfac) in the gas phase has been determined by electron diffraction, restrained by parameters calculated ab initio (MP2/AE1 level) or using Density Functional Theory (BP86/AE1 level). The most stable structure is one in which one olefinic group of the cyclooctadiene ligand is coordinated to the square-planar copper atom [refined Cu-C distances 194.0(13) and 194.4(9) pm]. The second C=C double bond is weakly associated with the copper atom [Cu...C distances 267.2(23) and 276.9(25) pm], and the cyclooctadiene ligand has a twist-boat conformation, so that the complex has C, symmetry. The nature of the bonding between copper and each of the two olefin moieties has been assessed by topological analysis of the BP86/AE1 total electron density. A form with C symmetry, lying between 2 and 7 kJ mol(-1) above the ground state, is a transition state for exchange of the two olefinic groups. There are also two higher energy conformers, both 10 kJ mol(-1) or more above the groun The molecular structure of Cu(1,5-cod)(hfac) in the gas phase has been determined by electron diffraction, restrained by parameters calculated ab initio (MP2/AE1 level) or using Density Functional Theory (BP86/AE1 level). The most stable structure is one in which one olefinic group of the cyclooctadiene ligand is coordinated to the square-planar copper atom [refined Cu-C distances 194.0(13) and 194.4(9) pm]. The second C=C double bond is weakly associated with the copper atom [Cu...C distances 267.2(23) and 276.9(25) pm], and the cyclooctadiene ligand has a twist-boat conformation, so that the complex has C, symmetry. The nature of the bonding between copper and each of the two olefin moieties has been assessed by topological analysis of the BP86/AE1 total electron density. A form with C symmetry, lying between 2 and 7 kJ mol(-1) above the ground state, is a transition state for exchange of the two olefinic groups. There are also two higher energy conformers, both 10 kJ mol(-1) or more above the groun (en)
Title	Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. (en)
skos:prefLabel	Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. Gas-phase structure of (1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(eta(2)-1,5-cyclooctadiene)copper(I), Cu(1,5-cod)(hfac), an important precursor for vapor deposition of copper. (en)
skos:notation	RIV/61388980:_____/02:50023040!RIV/2003/AV0/A50003/N
http://linked.open.../vavai/riv/strany	8078;8084
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A028), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	27
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Hnyk, Drahomír
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 anorganické chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	646824
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/02:50023040
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular-structure; electron-diffraction; basis-sets (en)
http://linked.open.../riv/klicoveSlovo	basis-sets molecular-structure electron-diffraction
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[ACFF003570F4]
http://linked.open...i/riv/nazevZdroje	Journal of the American Chemical Society
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	New inorganic compounds and advanced materials
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	124
http://linked.open...iv/tvurceVysledku	Hnyk, Drahomír Rankin, D. W. H. Bühl, M. Robertson, H. E. Brain, P. T.
http://linked.open...n/vavai/riv/zamer	Synthesis and structure of novel (inorganic) compounds, clusters and composites; mechanisms of conversion and transfer in systems involving inorganic substance
issn	0002-7863
number of pages	7 (xsd:int)

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