Synthèse et étude structurale par diffraction des RX et par modélisation moléculaire de complexes métalliques dérivés d’acide dipicolinique.

Abstract

In this work, two approaches are involved, where experimental results are compared to theoretical calculations. Starting from dipicolinic acid as ligand, series of metallic complexes of significant biological interest have been successfully synthesized and characterized by single-crystal X-ray diffraction. A comparative study has been carried out by means of quantum calculations of density functional theory (DFT) method via the program GAUSSIAN09. DFT calculations provide a comprehensive depiction of complexes’ structure including their stability. In this study, the results of the theoretical calculations were systematically compared to the experimental data and a good agreement was observed.