Journal
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
Volume 16, Issue 5, Pages 1081-1090Publisher
SPRINGER
DOI: 10.1007/s13738-018-01583-1
Keywords
Schiff base; Nickel(II) complex; Palladium(II) complex; Crystal structure; Theoretical studies
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Funding
- Payame Noor University
- Ardakan University
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The synthesis of a novel ligand bis(3-methoxysalicylidene)-4-methylbenzene-1,2-diamine (H2L) has been carried out by the condensation of 4-methylbenzene-1,2-diamine with 3-methoxysalicylaldehyde. The Ni(II) and Pd(II) Schiff base complexes have been synthesized from the reaction of Ni(OAc)(2)4H(2)O and Pd(OAc)(2) with the Schiff base ligand (H2L) in methanol and acetonitrile, respectively. The ligand and its complexes have been characterized by elemental analyses, FT-IR, H-1-NMR and UV-Vis spectroscopy. Moreover, the crystal structure of the ligand has been determined by single crystal X-ray crystallography. To have better understanding of electronic transitions of the ligand and its complexes, density functional theory (DFT) calculations have been performed. The geometries and electronic properties of the compounds have been obtained with the M062X level at Def2-TZVP basis set. Additionally, NBO analysis has been performed to interpret electronic transitions by determining their included occupied and virtual orbitals. The theoretical parameters confirmed the suggested structure of complexes. The spectroscopic data obtained from DFT calculations show acceptable agreement with the experimental results.
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