Reaction of Epichlorohydrin with 2-aryl-4,5-dimethyl-1-hydroxy imidazole: A Combined DFT and Experimental Study

Abstract

Abstract This pandemic situation has made us to understand that we need to have look for more potential anti-viral agents in order to combat the SARS virus. During this period many existing anti-viral agents are directly being used to find their efficacy or being modified to increase their efficacy. In an ongoing effort to discover a noble series of imidazole-based epoxides, which can act as synthon for the synthesis of β-Amino alcohols, were designed and synthesized using a mild, efficient, and metal free approach starting from N1-hydroxy-2,4,5-trisubstituted-imidazoles and epichlorohydrin as precursor compound which may have higher potential to show biological activity. To support the experimental finding, we have performed Density Functional Theory (DFT) calculation. On the basis of the experimental findings and theoretical calculation we have drawn the reaction pathway that led to the product formation.