Facile Synthesis of (S)-2-Aryl-N-(1-phenylethylisonicotinamides) Derivatives via SMC Reaction: Their Thermodynamic and Spectroscopic Features via DFT Approach

In this study, 2-bromoisonicotinic acid and (S)-1-phenylethaneamine were reacted in the presence of pyridine and TiCl₄ to produce 2-bromo-N-(1-phenylethyl)isonicotinamide (3). The derivatives (5a–f) of (S)-2-bromo-N-(1-phenylethyl)isonicotinamide were then created by a Suzuki–Miyaura cross-coupling process catalyzed by palladium (0) and K₃PO₄ as a base. The reactivity and electronic features of the compounds were investigated using DFT molecular electrostatic potential investigations, reactivity descriptors, and frontier molecular orbital analysis.