About: Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Two new dinuclear fluoro peroxovanadium(V) complexes, Cs-3[V2O2(O-2)(4)F]. H2O (1) and Cs-3[V2O2(O-2)(3)F-3]. 2HF . H2O (2), were prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and X-ray crystallography. While the anion in 1 possesses an asymmetric structure with a mu-eta(1):eta(2) bridging peroxo group, the [V2O2(O-2)(3)F-3](3-)ion in 2 exhibits a symmetrical structure with a unique mu-fluoro and mu-eta(2):eta(2) peroxo double bridge. The X-ray structure data were compared with equilibrium and vibrationally-averaged (effective) DFT calculated geometries. The decomposition reactions of 1 and 2 in aqueous solution were studied by V-51 NMR spectroscopy. The calculations of vibrationally averaged NMR chemical shifts (DFT-GIAO) were used to support the empirical assignment of NMR signals and afforded excellent agreement with experimental values for the studied peroxovanadium species. Two new dinuclear fluoro peroxovanadium(V) complexes, Cs-3[V2O2(O-2)(4)F]. H2O (1) and Cs-3[V2O2(O-2)(3)F-3]. 2HF . H2O (2), were prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and X-ray crystallography. While the anion in 1 possesses an asymmetric structure with a mu-eta(1):eta(2) bridging peroxo group, the [V2O2(O-2)(3)F-3](3-)ion in 2 exhibits a symmetrical structure with a unique mu-fluoro and mu-eta(2):eta(2) peroxo double bridge. The X-ray structure data were compared with equilibrium and vibrationally-averaged (effective) DFT calculated geometries. The decomposition reactions of 1 and 2 in aqueous solution were studied by V-51 NMR spectroscopy. The calculations of vibrationally averaged NMR chemical shifts (DFT-GIAO) were used to support the empirical assignment of NMR signals and afforded excellent agreement with experimental values for the studied peroxovanadium species. (en)
Title	Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies (en)
skos:prefLabel	Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies (en)
skos:notation	RIV/00216224:14310/09:00035258!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	S Z
http://linked.open...avai/riv/aktivity	S, Z(MSM0021622415)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Marek, Jaromír
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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	310624
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/09:00035258
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; GAUSSIAN-BASIS SETS; CRYSTAL-STRUCTURE; VANADIUM HALOPEROXIDASES; AQUEOUS-SOLUTION (en)
http://linked.open.../riv/klicoveSlovo	CRYSTAL-STRUCTURE GAUSSIAN-BASIS SETS AQUEOUS-SOLUTION NUCLEAR-MAGNETIC-RESONANCE NMR CHEMICAL-SHIFTS VANADIUM HALOPEROXIDASES
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[9201A4142BAA]
http://linked.open...i/riv/nazevZdroje	Dalton transactions : an international journal of inorganic chemistry
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	2009
http://linked.open...iv/tvurceVysledku	Marek, Jaromír Sivák, M. Schwendt, P. Malkin, V. G. Chrappová, J. Repiský, M.
http://linked.open...ain/vavai/riv/wos	000262007100009
http://linked.open...n/vavai/riv/zamer	Molecular basis of cell and tissue regulations
issn	1477-9226
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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