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).
