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

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About: Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 electrochemical oxidation can be expected to occur preferentially at the hexavanadate anion without affecting the pendant ferrocene moieties. 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 electrochemical oxidation can be expected to occur preferentially at the hexavanadate anion without affecting the pendant ferrocene moieties. (en)
Title	Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery (en)
skos:prefLabel	Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery Synthesis, structural characterisation and bonding in an anionic hexavanadate bearing redox-active ferrocenyl groups at the periphery (en)
skos:notation	RIV/61388955:_____/10:00437165!RIV15-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC06070), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Gyepes, Robert
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	291564
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00437165
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	synthesis; redox-active ferrocenyl groups; ferrocene (en)
http://linked.open.../riv/klicoveSlovo	redox-active ferrocenyl groups ferrocene synthesis
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[6F4F5041772E]
http://linked.open...i/riv/nazevZdroje	New Journal of Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	The structure and synthetic applications of transition metal complexes
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	34
http://linked.open...iv/tvurceVysledku	Císařová, I. Štěpnička, P. Gyepes, Robert Schulz, J.
http://linked.open...ain/vavai/riv/wos	000284544800008
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	1144-0546
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c0nj00421a

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