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
Highlights
With the continuous development of computer tools, the application of molecular modeling has become indispensable for the structural study of different chemical compounds
We are interested by Ti(IV) fluoride complexes derived from hydroxy benzoic acids, synthesized and characterized by Finidori [16] for their high activity for care of the teeth, of the oral cavity or of dentures
The titanium(IV) complexes derived from hydroxy benzoic acids have an octahedral structure
Summary
With the continuous development of computer tools (computers and software), the application of molecular modeling has become indispensable for the structural study of different chemical compounds. Its application in inorganic chemistry has been widely used and allowed to avoid the structural study by DRX analysis which requires obtaining inorganic complexes as single crystals. The charges, the coordinates of the atoms are calculated using Extended Huckel Theory (EHT). This method proposed by Hofmann [7] and modified by Anderson [8] and reformulated by Calzaféri [9], has been widely used as a semi-empirical method [10, 11]
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