Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00437165" target="_blank" >RIV/61388955:_____/10:00437165 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c0nj00421a" target="_blank" >http://dx.doi.org/10.1039/c0nj00421a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c0nj00421a" target="_blank" >10.1039/c0nj00421a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery

Popis výsledku v původním jazyce

Amide FcCONHC(CH2OH)(3) (1; Fc = ferrocenyl), prepared from fluorocarbonylferrocene and tris(hydroxymethyl)methylamine, reacts with (Bu4N)(3)[H3V10O28] in N, N-dimethylacetamide to afford a salt containing a bis(triolato) capped hexavanadate anion bearing two ferrocenyl groups at its periphery, (Bu4N)(2)[{FcC(O)NHC(CH2O)(3)}(2)V6O13] (2). Compounds 1 and 2 were characterised by elemental analysis, spectroscopic methods (IR, NMR, and MS) and by cyclic voltammetry; the crystal structures of 1.1/2CH(3)CO(2)Et and (Bu4N)(2)[{FcC(O)NHC(CH2O)(3)}(2)V6O13]center dot 2Me(2)NCHO were determined by X-ray diffraction analysis. Single-point DFT calculations performed for the isolated hexavanadate anion revealed the presence of 3-centre 4-electron (3c4e) O-V-O bonds on the hexavanadate cage, which are responsible for the high energy of the occupied frontier orbitals. The upper eleven occupied molecular orbitals including the HOMO are all delocalized over the hexavanadate cage and, therefore, any el

Název v anglickém jazyce

Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery

Popis výsledku anglicky

Amide FcCONHC(CH2OH)(3) (1; Fc = ferrocenyl), prepared from fluorocarbonylferrocene and tris(hydroxymethyl)methylamine, reacts with (Bu4N)(3)[H3V10O28] in N, N-dimethylacetamide to afford a salt containing a bis(triolato) capped hexavanadate anion bearing two ferrocenyl groups at its periphery, (Bu4N)(2)[{FcC(O)NHC(CH2O)(3)}(2)V6O13] (2). Compounds 1 and 2 were characterised by elemental analysis, spectroscopic methods (IR, NMR, and MS) and by cyclic voltammetry; the crystal structures of 1.1/2CH(3)CO(2)Et and (Bu4N)(2)[{FcC(O)NHC(CH2O)(3)}(2)V6O13]center dot 2Me(2)NCHO were determined by X-ray diffraction analysis. Single-point DFT calculations performed for the isolated hexavanadate anion revealed the presence of 3-centre 4-electron (3c4e) O-V-O bonds on the hexavanadate cage, which are responsible for the high energy of the occupied frontier orbitals. The upper eleven occupied molecular orbitals including the HOMO are all delocalized over the hexavanadate cage and, therefore, any el

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC06070" target="_blank" >LC06070: Struktura a syntetické aplikace komplexů přechodných kovů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

New Journal of Chemistry

ISSN

1144-0546

e-ISSN

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Svazek periodika

34

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

2749-2756

Kód UT WoS článku

000284544800008

EID výsledku v databázi Scopus

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