6533b7dafe1ef96bd126d829
RESEARCH PRODUCT
A vanadyl Schiff base complex: {2,2'-[1,1'-(o-phenylenedinitrilo)bis(ethan-1-yl-1-ylidene)]diphenolato}oxovanadium(IV).
Krzysztof EjsmontKatarzyna KoprekKrzysztof Kurzaksubject
Schiff baseStereochemistryOxideAromaticityGeneral MedicineCrystal structureOxovanadium IVGeneral Biochemistry Genetics and Molecular Biologychemistry.chemical_compoundCrystallographychemistryAtomDensity functional theoryBenzenedescription
The green crystals of the title compound, [V(C(22)H(18)N(2)O(2))O], represent a mononuclear oxovanadium complex. The central V(IV) centre has a distorted square-pyramidal coordination. Two N atoms and two O atoms of the Schiff base ligand define the base of the pyramid, and the oxide O atom is in the apical position. Density functional theory (DFT) calculations were performed to analyse the changes in the geometry of the ligand during the complex formation. The most significant changes are observed in the values of the torsion angles in the vicinity of the donor N atoms. The HOMA index (Harmonic Oscillator Model of Aromaticity) has been calculated to compare the aromaticity of the benzene rings in the complex and its ligand.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-08-05 | Acta crystallographica. Section C, Crystal structure communications |