Theoretical Investigation for Synthesis and Characterization of Two Novel Disubstituted Imidazoles Using Microwave

The theoretical studies were carried out for the previous synthesized compounds including [N-(4-morpholinophenyl)-4-(4-(naphthalen-2-yl)-1H-imidazol-5-yl) pyridin-2-amine] (5a) and [3-(4-cyclopropyl-1H-imidazol-5-yl)-N-(4-morpholinophenyl) aniline] (5b) and their intermediates 4a and 4b as well. The calculations were revealed that the target compound 5b is more stable than 5a based on the molecular orbital energy gap between HOMO and LUMO (ΔE= 0.1364 eV). Thermodynamic studies were calculated to investigate the formation process of compounds which showed that compound 5b has formed faster and easier than 5a (ΔHf= 129.317 Kcal/mol.k).