Published Paper Details:

A series of novel pyridine-based Schiff base derivatives (PMB-1-PMB-8) were designed and synthesized via condensation reactions between pyridine-containing amines and substituted aromatic aldehydes. Structural variation was introduced through systematic modification of alkyl substituents on the phenyl ring to investigate their influence on molecular and electronic properties. The optimized geometries of all compounds were obtained using density functional theory (DFT), providing insight into their conformational features and stability. Frontier molecular orbital (FMO) analysis, including HOMO, LUMO, HOMO-1, and LUMO+1, was performed to evaluate the electronic distribution and charge transfer characteristics. The results revealed that electron density is primarily localized over the aromatic and imine (-C=N-) moieties, indicating effective conjugation within the molecular framework. A gradual increase in HOMO energy values from PMB-1 to PMB-8 was observed, suggesting that elongation of the alkyl chain enhances electron-donating effects and modulates the electronic behavior of the compounds. These findings demonstrate that structural modification through alkyl substitution significantly influences the electronic properties of pyridine-based Schiff bases, making them promising candidates for applications in materials science and molecular electronics.