Etude spectroscopique et structurale des produits halogéno-méthyles des produits benzéniques présentant un intérêt biologique.

Abstract

Structure and spectroscopy of halogeno-methyl of benzene products of biological interest In the interest of research on biologically active organic products, our thesis work consists of a spectroscopic and structural study of halogenated methylated products of benzene products of biological interest The experimental study is based on the structural resolution from X-ray diffraction of (Z)-4-(2-methoxybenzylidene)-3-phenylisoxazol-5(4H)-one at 293 k and (Z)-3-methyl-4- (thiophen-2-ylmethylidene) isoxazol-5(4H)-one at 301 k. The analysis of the Hirshfeld surface is generated by the program Cryslal Explorer, it brings precise information on the interactions existing in the structure of the two products and helps to understand its crystal stacking. In parallel, a theoretical study has been undertaken through calculations of the molecular conformation of the isolated molecule using the methods of DFT (Density Functional Theory) and normal modes of vibration. The optimization calculations of the molecular conformation were performed by the GUAUSSIAN09 software with the B3lYP functional and the DGDZVP base where the calculations led to results close to those of the experimental ones for the bond angles and lengths Theoretical calculations of spectroscopy have allowed to exploit information on the different types of vibrational modes of the molecule. A calculation of molecular docking was undertaken using Autodock 4.2 software, the goal is to predict how a Target (enzyme, DNA, Protein) interacts with ligands (small molecules).