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Abstract
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Schi? bases are condensation products of primary amines and carbonyl compounds. They are one of the most useful categories of organic compounds and have received considerable attention in theoretical and experimental investigations.1,2 Schiff’s bases are used in different areas such as catalysis, bioinorganic chemistry and drugs such as anti-corrosion, anti-cancerous, anti-HIV, anti-bacterial and anti-fungal material and DNA cleavage. Furthermore, their industrial potentials make them good choice for catalysis, transport, drug design, solar cells, chemical sensor, liquid crystal, and organic chemistry displays.3-8
In the present research, DFT calculations were carried out at the B3LYP levels of theory with a double basis set LANL2DZ for nickel, and 6-31 G(d,p) and 6-311 G(d,p) basis set for the other atoms. The geometries of the nickel complexes were obtained based on the optimized structures which confirm the magnetic moment measurements and demonstrate tetrahedral and square planer geometries. The calculation of the FT-IR vibrational frequencies, 1H NMR and 13C NMR chemical shifts of the compounds were carried out and compared with those obtained experimentally. The results of this comparison demonstrated good agreement between the theoretical and experimental data, which can be strong evidence of the accuracy of the experimental analytical data and validity of the applied mathematical model. Finally, the frontier molecular orbitals (HOMO and LUMO), ionization potential energy (I), electron affinity (A), electrophilicity (?), electronegativity (??), hardness (?) and softness (S) of the compounds were investigated
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