Theoretical study of the structure of some fluoride complexes of titanium (IV) derivatives from dihydroxy benzoic acids [Etude théorique de la structure de quelques complexes de Titane (IV) fluorés dérivés de dihydroxy acides benzoïques]

The structures of some fluoride complexes of titanium (iv) derivatives from dihydroxy benzoic acids are studied by molecular modeling. the fluoride complexes of ti (iv) were chosen for their high biological activity and oral dental interest. in fact,they are used in the prevention of tooth decay. we conducted using the powerful software for molecular mechanics calculations to minimize energy complexes of ti (iv) and optimize their geometries. calculations of molecular mechanics,semi-empirical theory of extended huckel (eht) calculations have enabled access to the values of lengths and bond angles,torsion angles,loads,the coordinates of atoms that 'the total energy values. the results of calculation are in agreement with literature data and show the existence of an octahedral structure around the metal ion ti (iv) of all complexes studied. the calculations have also shown that these structures are all more or less distorted. this approach by molecular modeling,is successful because it enabled us to find the crystallographic data without experience.