Theoretical study of some structures of titanium(IV) complexes derived from 2-, 3- and 4-hydroxyl-benzoic acids

Abstract

Complexes of fluoride titanium(IV) using hydroxyl benzoic acids as ligands are known for their great interest for care of the teeth, of the oral cavity or of dentures. Their activity is closely linked to the stability of their geometry. In this paper, we studied the structures of Ti(IV) complexes derived from hydroxyl-2-benzoic acid, hydroxyl-3-benzoic and hydroxyl-4-benzoic acids by molecular modelling. Calculations by molecular mechanics, Extended Huckel Theory (EHT) calculations have enabled access to the values of steric energy, bond lengths and bond angles, torsion angles, charges, coordinates of the atoms and the total energy values. The data obtained using molecular modelling are in the same range of those obtained in literature. Both data showed an octahedral structure around the metal ion of Ti(IV) complex with a small distortion.

KEY WORDS: Hydroxy benzoic acids, Ti(IV) complexes, Molecular modelling, Steric Energy, Stability

Bull. Chem. Soc. Ethiop. 2018, 32(3), 571-577.

DOI: https://dx.doi.org/10.4314/bcse.v32i3.15