The Department of Chemistry at the College of Education for Pure Sciences examined a doctoral thesis concerning the preparation, characterization, and theoretical study of certain nitrogen-containing organic compounds, as well as an investigation into the optical properties and biological activity of some of them.
The thesis, presented by researcher Mohammed Hafiz Hamid Kadhim, involved characterizing the prepared compounds using spectroscopic methods—specifically mass spectrometry, infrared (IR) spectroscopy, and proton and carbon nuclear magnetic resonance (NMR) spectroscopy—alongside melting point analysis.
Density Functional Theory (DFT) calculations were performed to optimize the geometric structures of the prepared compounds and to study the influence of molecular structure, energy, and charge distribution. These structural properties were analyzed using a commonly employed hybrid functional method with a split-valence basis set for all atoms.
The thesis included...
...a theoretical study revealing that the type and position of substituents—whether electron-withdrawing or electron-donating—affect the electronic and geometric properties of the azo compounds.
Mulliken charges were calculated for all prepared compounds. The results showed that the charge on the nitrogen atoms within the azo group changes significantly depending on the type and position of the substituent. Electron-withdrawing substituents, for instance, shifted the charge of the nitrogen atom adjacent to the benzene ring toward a positive value, while the nitrogen atom of the azo bond adjacent to the naphthol moiety acquired a negative charge, resulting in strong bond polarization. The results of the practical cytotoxicity measurements were consistent with the theoretical study and molecular docking findings, which yielded the same order of potency based on binding energies, the number of hydrogen bonds formed, and other binding interactions. Given these promising theoretical and practical cytotoxicity results, the two compounds can be considered potential candidates for inhibiting prostate cancer cells

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