Abstract
The N,N'-1,2-cyclohexylenebis (2-hydroxyacetophenonylideneimine) Ligand (H2L) was synthesized by condensing 1,2-diaminocyclohexane with 2-hydroxyacetophenone in ethanol as solvent. Preparation of the related complex was carried out using Ni (OAc)2 in the methanol as solvent. The composition and properties of the ligand and its complex were established by elemental analysis, molar conductance and FTIR, and UV/Vis spectrophotometery. The fully optimized geometries were calculated using ADF 2009.01 package. A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of mentioned Schiff base and its Ni(II) complex. The pw91 functional method invoking DZP basis set were used in all calculations. The optimized geometric bond lengths and bond angles were showed good agreement with the reported experimental values. The calculated HOMO and LUMO energies were showed that the charge transfer occured within the molecule. The UV absorption spectrum was recorded in methanol and compared with the calculated one in gas phase, as well using DFT/DZP basis set.
Highlights
Schiff-base ligands derived from salicylaldehyde and chiral amines have been widely applied in various organic reactions as catalyst [4,5,6,7,8]
The geometry of the H2L ligand and Ni(II) complex were optimized with PW91 method and DZP basis set
The IR frequencies were computed with PW91 method and DZP basis set as well
Summary
This compound was synthesized as reported [20]. After cooling to room temperature, the precipitate was filtered off, washed several times with ethanol and dried in a desiccator. Schiff-base ligands derived from salicylaldehyde and chiral amines have been widely applied in various organic reactions as catalyst [4,5,6,7,8]. Cilastatin, an antibacterial drug, can prepare in a special process using a chiral copper (II) Schiff-base complexes derived from salicylaldehyde and chiral amine [9,10]. A nickel complexe of such Schiff-base ligand has been synthesized and fully characterized [11].
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