Étude comparative par diffraction X et modélisation moléculaire de la structure d’un intermédiaire réactionnel d’un insecticide

Abstract

The work presented in this paper is based on three main axes:  The first theme focuses on determining the structure of a new family of insecticidal pyrethroids - C21H16N2O4FClBr2 - from a spectrum of X-ray diffraction. These compounds have applications in agriculture. Thus, a detailed structural analysis was performed for molecular geometry and arrangement of atoms to each other.  The second line defines the concepts and methods of theoretical chemistry. We have presented the general for the treatment of non-relativistic quantum system consisting of several particles. Then we discussed the two main families of quantum calculations: the Hartree-Fock and the functional theory.  The third presents the practical calculations for determining the structural geometry using theoretical calculations and theoretical ab-initio DFT.