6533b872fe1ef96bd12d2c72
RESEARCH PRODUCT
X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-κO)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-κ4O1,N,N,O1′]oxidovanadium(IV) monohydrate
Katarzyna KoprekKrzysztof EjsmontKrzysztof Kurzaksubject
Schiff baseStereochemistryLigandAromaticityGeneral MedicineCrystal structureGeneral Biochemistry Genetics and Molecular BiologyBipyramidchemistry.chemical_compoundCrystallographyDelocalized electronchemistryDensity functional theoryBenzenedescription
The central VVatom in the title mononuclear oxovanadium complex, [VO(C23H20N2O4)(CH3OH)]·H2O, has a distorted octahedral coordination. Two N atoms and two O atoms of the Schiff base define the base of the bipyramid and two O atoms are in the apical positions, one from vanadyl and the second from methanol. Density functional theory (DFT) calculations were performed for the title complex and its ligand to compare their geometry in the solid and gas phases. Additional analyses were made of the changes in the geometry of the ligand during complex formation. The HOMA (harmonic oscillator model of aromaticity) descriptor of π-electron delocalization was calculated to estimate the aromaticity of the benzene rings in the title complex and its ligand.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-05-30 | Acta Crystallographica Section C Crystal Structure Communications |