Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10420972" target="_blank" >RIV/00216208:11310/20:10420972 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=afq~h53kDu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=afq~h53kDu</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.0c02430" target="_blank" >10.1021/acs.inorgchem.0c02430</a>
Alternative languages
Result language
angličtina
Original language name
Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand
Original language description
A new mononuclear vanadium peroxido complex [VO(O-2)(phen)(quin)]center dot H2O (1) exhibiting an unprecedented isomerism of its ligands was isolated from a two-component water-acetonitrile solvent system. DFT computations aimed at inspecting the stability of all possible isomers of complexes [VO(O-2)(L-1)(L-2)], where L-1 and L-2 are NN+ON, OO+ON, NN+OO, and ON+ON donor atom set ligands, suggested that every complex characterized so far was the one preferred thermodynamically. However, the particular case of complex [VO(O-2)(phen)(quin)] reported herein poses a notable exception to this rule, as this complex yielded single crystals of the isomer with total energy above the anticipated isomer, although both of these isomers could be observed concurrently in solution and also in the solid state. V-51 NMR spectroscopy suggested these isomers to be present both in the crystallization solution and in the acetonitrile solution of 1. The coexistence of two isomers is a consequence of their small computed energy difference of 2.68 kJ mol(-1), while the preferential crystallization favoring the unexpected isomer is likely to be triggered by solvent effects and the effects of different solubility and/or crystal packing. The coordination geometry of the unusual isomer also manifests itself in FT-IR and Raman spectra, which were corroborated with DFT computations targeted at band assignments.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
59
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
17162-17170
UT code for WoS article
000599190300044
EID of the result in the Scopus database
2-s2.0-85096550504