A Theoretical Study for Synthesizing Amide Derivatives of Arginine

Abstract

In this study, the electronic density function theory, DFT/B3LYP, was used to predict the most likely amide derivative from the reaction of arginine and carboxylic acids chloride.

The theoretical results showed that the primary amine site is the preferred site on the guanidine bond with an energy difference of 15.51 kJ / mol. The steric hindrance plays an important role in the formation and stability of the formed derivatives. Our results also showed that the derivative (1) is the most stable derivative with a yield of 55.6% according to Maxwell's equation.