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Synthesis and Structural Study of Titanium (IV) Complexes Derivative from 2, 6-; 3,5-and 2,4-dihydroxybenzoic Acid Molecular Modelling Approach

Iman Aoues, Zahéra Chaieb, Zahia Zizi, Mostefa Benhaliliba


Complex fluorinated titanium (IV) derivative of 2, 6- dihydroxybenzoic acid (L1), 3,5-dihydroxybenzoïc acid (L2) and 2,4-dihydroxybenzoïc acid (L3) are known for their great interest in the dental oral area. They are widely used in the prevention of dental caries. These complexes by spectroscopic methods of analysis (UV-Vis., IR) are synthesized and then characterized. Since the reactivity of a complex depends strongly on its geometry’s stability, the most stable geometry of these complexes using molecular modelling is then determined. In order to calculate the steric energy, bond lengths, bond angles and torsion angles data molecular mechanics calculations (MM) using Hyperchem software is performed. For this purpose, the well-known Density Functional Theory calculations (DFT) to study the HOMO and LUMO properties of this complex is used. Both experimental and theoretical showed a distorted octahedral structure around the metal ion Ti (IV).

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