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.
The central V(V) atom in the title mononuclear oxovanadium complex, [VO(C(23)H(20)N(2)O(4))(CH(3)OH)]·H(2)O, 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.
Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
Krzysztof
K
Kurzak
Krzysztof
K
Ejsmont
Katarzyna
K
Koprek
D018360:Crystallography, X-Ray; D008024:Ligands; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012545:Schiff Bases / Q000737:chemistry*
C574613:(methanol-kappaO)(2-methoxy-6-((2-((2-oxido-3-methoxybenzylidene)amino)benzyl)iminomethyl)phenolato-kappa4O1,N,N,O1')oxidovanadium(IV) monohydrate; D008024:Ligands; D009942:Organometallic Compounds; D012545:Schiff Bases