Seminar Explores Regioselective Synthesis and Structural Validation of Azo-Hydroxybenzaldehyde Isomers

On May 20, 2026, the Department of Basic Science at the College of Agricultural Engineering Sciences hosted a specialized seminar titled "Medium-controlled regioselectivity in the synthesis of ortho/para azo-hydroxybenzaldehyde isomers: Structural assignment by spectroscopy and DFT validation." The session was presented by Dr. Myasar Kh. Ibrahim in the Seminar Hall of the Department of Basic Science.

The seminar focused on the complexities of positional isomerism in chemical synthesis, specifically addressing how ortho and para isomers often exhibit overlapping features that complicate structural identification. Dr. Ibrahim detailed his research on the synthesis of chloro-substituted azo-hydroxybenzaldehyde through low-temperature diazotization-coupling. A key highlight of the presentation was the discovery of a "medium effect," where the choice of base significantly influenced the yield; notably, a mixed base of NaOH and Na₂CO₃ achieved a 98% para-isomer yield, allowing for a cleaner and more efficient isolation process.

To confirm the findings, the study utilized a comprehensive workflow combining experimental spectroscopy (FT-IR and NMR) with advanced computational Density Functional Theory (DFT) calculations. The results established a thermodynamic preference for the para isomer and showed a high degree of correlation between experimental data and theoretical models.

Furthermore, the seminar extended into the field of medicinal chemistry by presenting preliminary molecular docking evaluations. These tests investigated the binding interactions of the isomers with the epidermal growth factor receptor (EGFR) and utilized "in silico" ADME assessments to screen for drug-likeness. The event concluded by providing a validated structural-spectroscopy interpretation workflow, offering significant practical value for future research in chemical synthesis and pharmaceutical development.