A DFT Study on the Reaction Mechanism for Dihydroimidazo[1,2-a]pyridine Synthesis

Abstract The theoretical study of the selectivity reaction in the synthesis of imidazopyridinyl–acetamide or imidazol heterocyclic is of great importance in the realm of contemporary medicinal chemistry. This study was conducted using density functional theorycal culations in the presence of an ethanol solvent. The geometries for reactants, intermediates, transition states and products were subjected to a comprehensive optimization process. Determining the local and global reactivity, as well as the privileged orientation of the studied reaction, necessitates the calculation of the electronic densities, nucleophilicity, chemical potential, hardness, softness character, Fukui index, dual descriptor and energies of the various concerned species. It has been established that the electrophilic power of the compound 1 is contingent on the nature of the substituent. Natural bond orbital analysis has been used to examine the stability of these isomers. The calculated spectra of the isomer 1 and isomer 2 studied reveal differences between the two isomers. The obtained results of this theoretical study are in favor of isomer 2 and are in good agreement with experimental observations.