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

J 2009

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

CHRAPPOVÁ, J., P. SCHWENDT, M. SIVÁK, M. REPISKÝ, V. G. MALKIN et. al.

Základní údaje

Originální název

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

Název česky

Dvojjaderné fluoroperoxovanadičnaté komplexy se symetrickými a asymetrickými peroxo můstky: syntézy, struktury a DFT studie

Autoři

CHRAPPOVÁ, J. (703 Slovensko), P. SCHWENDT (703 Slovensko), M. SIVÁK (703 Slovensko), M. REPISKÝ (703 Slovensko), V. G. MALKIN (703 Slovensko) a Jaromír MAREK (203 Česká republika, garant, domácí)

Vydání

Dalton transactions : an international journal of inorganic chemistry, Cambridge, The Royal Society of Chemistry, 2009, 1477-9226

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10402 Inorganic and nuclear chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 4.081

Kód RIV

RIV/00216224:14310/09:00035258

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000262007100009

Klíčová slova anglicky

NMR CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; GAUSSIAN-BASIS SETS; CRYSTAL-STRUCTURE; VANADIUM HALOPEROXIDASES; AQUEOUS-SOLUTION;

Štítky

AQUEOUS-SOLUTION, CRYSTAL-STRUCTURE, GAUSSIAN-BASIS SETS, NMR CHEMICAL-SHIFTS, NUCLEAR-MAGNETIC-RESONANCE, VANADIUM HALOPEROXIDASES

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 2. 5. 2012 13:24, doc. RNDr. Jaromír Marek, Ph.D.

Anotace

ORIG CZ

V originále

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.

Česky

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.

Návaznosti

MSM0021622415, záměr

Název: Molekulární podstata buněčných a tkáňových regulací

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Molekulární podstata buněčných a tkáňových regulací

Citovat

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.

@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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