DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS ON P-TOLUNITRILE

Introduction In the ever-evolving field of organic chemistry, nitrile compounds play a crucial role due to their versatility and wide applicability. One such compound, p-Tolunitrile, also known as 4-methylbenzonitrile, stands out as a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, dyes, and specialty materials. With a