Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

17162-17170

Kód UT WoS článku

000599190300044

EID výsledku v databázi Scopus

2-s2.0-85096550504