Open access
Oct 2026
Quantum Chemical Evaluation of the Electronic Reactivity of Benzimidazole Macromolecules: A Computational Study
A series of benzimidazole derivatives ( E1–E5 ) was synthesized and characterized by FT‐IR and 1 H‐NMR spectroscopy. DFT calculations at the B3LYP/6‐311G(d,p) level were performed to evaluate their electronic properties. Frontier molecular orbital analysis revealed that the HOMO–LUMO energy gap (ΔE) follows th...
Nuaman F. Alheety, Jalali Abbas, S. R. Jasim et al.
· Macromolecular Symposia · 0 citations