SYNTHESIS AND THEORETICAL CALCULATIONS OF 4[4,5-DIPHENYL-1-(4(PHENYLDIAZENYL)PHENYL)-1H-IMIDAZOL-2-YL]-PHENOL

Synthesis of 4[4,5-diphenyl-1(4(phenyldiazenyl)phenyl)-1H-imidazol-2-yl] phenol, study of its physico-chemical properties and theoretical calculations of its structure are discussed in this work. The synthesis process was carried out under different conditions - catalytic synthesis in the presence of ionic liquid catalysts, synthesis in microwave conditions in the presence of ionic liquid catalysts, and synthesis in microwave conditions without the presence of a catalyst. The physico-chemical properties of imidazole obtained were studied and theoretical calculations of its structure were made. Environmentally friendly, water-soluble and economically efficient 1,4-dimethylpiperazine dihydrosulfate, N-methylpyrrolidone perchlorate, 1-butyl-3-methylimidazolehydrosulfate ionic liquid catalysts were used during the catalytic synthesis. Benzyl, ammonium acetate, paminoazobenzene and 4-hydroxybenzaldehyde were taken as reagents. Ethanol was used as a solvent. The catalysts were tested under both free and microwave conditions. In this work, the effect of microwave on yield and reaction time in catalytic syntheses was studied. The results of the conditions were compared and it was determined that the 1,4-dimethylpiperazinedihydrosulfate catalyst had higher productivity compared to other ionic liquid catalysts. It is possible to obtain a high yield (91.4%) in a shorter time (18 min) under microwave conditions. The structure of the synthesized compound was analyzed by 1 H, 13 C NMR and IR spectroscopy methods and its structure was confirmed. The theoretical calculations of compounds have been determined using density functional theory (DFT/B3LYP) method with 6-31G (d,p) basis set. The structure geometry was optimized by theoretical calculations. Bond lengths, angle degrees are given, important quantum -chemical parameters such as HOMO, LUMO orbitals, reactivity, stability, electrophilicity, electronegativity, chemical softness, chemical hardness are calculated. It was determined that the compound has high stability (triangle E=2.653 eV) and high biological activity (omega=5.174 eV)