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.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F02%3A50023040" target="_blank" >RIV/61388980:_____/02:50023040 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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.

Popis výsledku v původním jazyce

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 onein 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

Název v anglickém jazyce

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.

Popis výsledku anglicky

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 onein 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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A028" target="_blank" >LN00A028: Nové a perspektivní anorganické sloučeniny a materiály</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2002

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

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Svazek periodika

124

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

8078-8084

Kód UT WoS článku

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EID výsledku v databázi Scopus

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