| CHRAPPOVÁ, J., P. SCHWENDT, M. SIVÁK, M. REPISKÝ, V. G. MALKIN a 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, roč. 2009, č. 3, s. 465-473. ISSN 1477-9226. |
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@article{825597,
author = {Chrappová, J. and Schwendt, P. and Sivák, M. and Repiský, M. and Malkin, V. G. and Marek, Jaromír},
article_location = {Cambridge},
article_number = {3},
keywords = {NMR CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; GAUSSIAN-BASIS SETS; CRYSTAL-STRUCTURE; VANADIUM HALOPEROXIDASES; AQUEOUS-SOLUTION;},
language = {eng},
issn = {1477-9226},
journal = {Dalton transactions : an international journal of inorganic chemistry},
title = {Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies},
volume = {2009},
year = {2009}
}
TY - JOUR
ID - 825597
AU - Chrappová, J. - Schwendt, P. - Sivák, M. - Repiský, M. - Malkin, V. G. - Marek, Jaromír
PY - 2009
TI - Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies
JF - Dalton transactions : an international journal of inorganic chemistry
VL - 2009
IS - 3
SP - 465-473
EP - 465-473
PB - The Royal Society of Chemistry
SN - 14779226
KW - NMR CHEMICAL-SHIFTS
KW - NUCLEAR-MAGNETIC-RESONANCE
KW - GAUSSIAN-BASIS SETS
KW - CRYSTAL-STRUCTURE
KW - VANADIUM HALOPEROXIDASES
KW - AQUEOUS-SOLUTION;
N2 - 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.
ER -
CHRAPPOVÁ, J., P. SCHWENDT, M. SIVÁK, M. REPISKÝ, V. G. MALKIN a Jaromír MAREK. Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies. \textit{Dalton transactions : an international journal of inorganic chemistry}. Cambridge: The Royal Society of Chemistry, 2009, roč.~2009, č.~3, s.~465-473. ISSN~1477-9226.
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