Synthesis, characterization, DFT, vibrational analysis (FT-IR and FT-Raman), topology and molecular docking studies of 3,3′-((1E,1′E)-((sulfonylbis(4,1-phenylene)) bis (azaneylylidene)) bis (methaneylylidene)) diphenol

Abstract

The 3,3′-((1E,1′E)-((sulfonylbis(4,1-phenylene)) bis (azaneylylidene)) bis (methaneylylidene)) diphenol (D3H) was characterized by experimental and theoretical approaches. Titled compound FT-IR, FT-Raman, NMR (1H), UV–vis and fluorescence spectral analysis were developed in experimentally. After that, theoretical computations at the DFT/WB97XD/cc-pVDZ basis set level were carried out. The experimental geometrical parameters and the theoretical geometrical parameters were compared and well matched. The frequencies calculated using FT-Raman and FT-IR matched those obtained from experiments. The potential energy distributions analysis was calculated. Comparisons were made between the theoretical and experimental NMR chemical shifts. Absorption wavelengths in the UV–Vis spectrum were measured experimentally and compared to those predicted by TD-DFT. It is optical material, because its showed good fluorescence spectrum. The frontier molecular orbital, natural bond orbital analysis, molecular electrostatic potential, electron localized function, reduced density gradient and localized orbital locator, were carried out and thoroughly explained. According on the results of docking tests, the greatest possible binding energy score is -7.52 kcal/mol.