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.
