Facile Synthesis of ( <i>S</i> )‐2‐Aryl‐ <i>N</i> ‐(1‐phenylethylisonicotinamides) Derivatives via SMC Reaction: Their Thermodynamic and Spectroscopic Features via DFT Approach

Abstract In this study, 2‐bromoisonicotinic acid and ( S )‐1‐phenylethaneamine were reacted in the presence of pyridine and TiCl 4 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 K 3 PO 4 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.