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.

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10402 Inorganic and nuclear chemistry

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

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;

Abstract

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.

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.

Links

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

Citovat

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.

@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 and 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, vol.~2009, No~3, p.~465-473. ISSN~1477-9226.

Detailed Information on Publication Record