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

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dc.contributor.author Zahraoui Mehdi
dc.date.accessioned 2018-11-14T15:46:29Z
dc.date.available 2018-11-14T15:46:29Z
dc.date.issued 2012
dc.identifier.uri http://e-biblio.univ-mosta.dz/handle/123456789/1643
dc.description.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. en_US
dc.language.iso fr en_US
dc.title Étude comparative par diffraction X et modélisation moléculaire de la structure d’un intermédiaire réactionnel d’un insecticide en_US
dc.type Thesis en_US


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