Investigation of the structural properties of some hydrazon derivative compounds by theoretical methods

This thesis involves the theoretical molecular modeling of halogen-containing hydrazono ethyl 4-chloro-2-[(2-nitrophenyl)hydrazono]-3-oxobutirate, ethyl 4-chloro-2-[(4-nitrophenyl) hydrazono]-3-oxobutirate, and (Z)-ethyl 4-chloro-2-[(4-chlorophenyl) hydrazono]-3-oxobutanoate molecules. The Density Functional Theory (DFT) method implemented in the Gaussian 03W and GaussView 4.1.2 software packages was employed for the theoretical calculations. These calculations were instrumental in determining the molecular geometries of the crystal structures theoretically. Computational studies were conducted at the B3LYP/6-311G(d,p) level to reveal various properties of the molecules, including Mulliken partial charges, non-linear optical properties (dipole moments, polarizability, and hyperpolarizability values), electronic structure parameters (electrophilic index, chemical potential, electron-attracting power, maximum charge transfer parameter, chemical hardness, and chemical softness), frontier orbitals (HOMO and LUMO), molecular electrostatic potential maps, and thermodynamic properties. The theoretical results were found to be in good agreement with experimental data, providing additional insights to complement the experimental findings. Furthermore, the crystal structures analyzed using the .cif extension files obtained from X-ray diffractometry data were subjected to Hirshfeld surface analysis. Additionally, the molecular docking method was applied to investigate the interaction probability between receptors and specific ligands.