CHRAPPOVÁ, J., P. SCHWENDT, M. SIVÁK, M. REPISKÝ, V. G. MALKIN and Jaromír MAREK. Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies. Dalton transactions : an international journal of inorganic chemistry. Cambridge: The Royal Society of Chemistry, 2009, vol. 2009, No 3, p. 465-473. ISSN 1477-9226.
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Basic information
Original name Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies
Name in Czech Dvojjaderné fluoroperoxovanadičnaté komplexy se symetrickými a asymetrickými peroxo můstky: syntézy, struktury a DFT studie
Authors CHRAPPOVÁ, J. (703 Slovakia), P. SCHWENDT (703 Slovakia), M. SIVÁK (703 Slovakia), M. REPISKÝ (703 Slovakia), V. G. MALKIN (703 Slovakia) and Jaromír MAREK (203 Czech Republic, guarantor, belonging to the institution).
Edition Dalton transactions : an international journal of inorganic chemistry, Cambridge, The Royal Society of Chemistry, 2009, 1477-9226.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10402 Inorganic and nuclear chemistry
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
Impact factor Impact factor: 4.081
RIV identification code RIV/00216224:14310/09:00035258
Organization unit Faculty of Science
UT WoS 000262007100009
Keywords in English NMR CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; GAUSSIAN-BASIS SETS; CRYSTAL-STRUCTURE; VANADIUM HALOPEROXIDASES; AQUEOUS-SOLUTION;
Tags AQUEOUS-SOLUTION, CRYSTAL-STRUCTURE, GAUSSIAN-BASIS SETS, NMR CHEMICAL-SHIFTS, NUCLEAR-MAGNETIC-RESONANCE, VANADIUM HALOPEROXIDASES
Tags International impact, Reviewed
Changed by Changed by: doc. RNDr. Jaromír Marek, Ph.D., učo 1989. Changed: 2/5/2012 13:24.
Abstract
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. The ESI mass spectra of the prepared compounds are in accordance with the assignment of NMR spectra and with DFT study.
Abstract (in Czech)
Byly připraveny 2 mové dinukleární fluoroperoxovanadičnaté komplexy, Cs-3[V2O2(O-2)(4)F]. H2O (1) and Cs-3[V2O2(O-2)(3)F-3]. 2HF . H2O (2), které byly charakterizovány různými fyz-chem. metodami.
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MSM0021622415, plan (intention)Name: Molekulární podstata buněčných a tkáňových regulací
Investor: Ministry of Education, Youth and Sports of the CR, Molecular basis of cell and tissue regulations
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