Some Theoretical Investigation with Combined X-Ray Structural Study for a Schiff- base with Nitrogen Donor Atoms

The synthesis, characterization and lnolecular structural properties of a Schiff base colnpound with 2, 6- diacethyl pyridine are reported. We present here the quantum chemical study with combined x-ray data for a three dentate Schiff base ligand. All calculations were studied by using ab- initio calculations as implement in Gaussian 03 program package, and full geometry optimization was performed in the gas phase. Mulliken population study shows three nitrogen atoms in this structure are the coordination sites for binding to the metal ions.