A Combined Synthetic and DFT Study on the Catalyst‐Free and Solvent‐Assisted Synthesis of 1,3,4‐Oxadiazole‐2‐thiol Derivatives

Abstract

A novel practical and efficient catalyst‐free method for the synthesis of 5‐substituted 1,3,4‐oxadiazole‐2‐thiols has been developed, which is assisted by reaction solvent (DMF). The solvent effects on product selectivity were studied based on Onsager’s reaction field theory of electrostatic solvation. The ab initio theoretical studies on the effect of solvents on the process also supported the suitability of DMF as the reaction medium for the preparation of 1,3,4‐oxadiazole‐2‐thiol derivatives.