The College of Education for Pure Sciences, Department of Chemistry, discussed a master’s thesis on...
(Preparation, diagnosis and computer study of some coordination complexes containing ligands of Schiff bases)
The thesis presented by the researcher (Ali Khairallah Abdul Jabbar) in this study included the preparation of four ligands of the type of Schiff bases containing two azomethine groups (L1, L2, L3, L4) derived from the condensation of four aromatic aldehydes (Indole–3– Carboxaldehyde), and (4). -Morpholin Carboxaldehyde),Isopropylbenzaldehyde) 4- (,(2-Naphthaldehyde) with the diamine compound (3,4- di amino toluene) in a molar ratio of 1:2. Dimetallic tetrathiocyanate complexes [CoCd(SCN)4] were prepared, Ameri Ali:
The dimetal tetraisothiocyanate [CoCd(SCN)4] complexes were prepared.
Then, four bridge thiocyanate complexes containing Schiff bases were prepared by reacting the prepared ligands with dimetal tetrathiocyanate complexes at a molar ratio of (1:1). These complexes were identified, and finally a computer study was conducted, whereby the prepared compounds were modified using the Molecular Mechanics method and the Semi-Empirical method, obtaining the best stereoscopic position for the prepared ligands. After that, the electronic density function theory (DFT) was used at the B3LYP level and with the basis set 6-311G(d,p) to perform the geometric optimization. The bond lengths and measurements of the triple and quadruple angles were also calculated, and the total energies, HOMO and LUMO of the prepared ligands, and the Mollican charge of the ligand atoms were calculated. The computer study of the complexes was also carried out using the HyperChem 8.0.2 program, and the prepared complexes were modified using the Molecular Mechanics method, where the best vacuum position was obtained. Then geometric optimization was carried out using the Semi-Empirical method and at the PM3 level, as well as the lengths of some bonds and some measurements of the triangular and quadrilateral angles. Calculating the energies of the prepared complexes.