Selenium-Substituted Conjugated Small Molecule: Synthesis, Spectroscopic, Computational Studies, Antioxidant Activity, and Molecular Docking

摘要: In this study, a small molecule, 4-(7-(5′-hexyl-[2,2′-bithiophen]-5-yl)benzo[c][1,2,5]selenadiazol-4-yl)-N, N-diphenyl aniline (HST) employing selenium (Se) containing heterocyclic derivative as a central core unit in their molecular skeleton has been synthesized by Suzuki coupling reaction. The NMR, FT-IR, and mass spectroscopy techniques were used to evaluate the molecular structure of the HST molecule. The HST molecule displays excellent absorption properties in various protic and aprotic solvents in the 200–800 nm range. FT-IR, FT-Raman spectra, and geometric parameters are performed by DFT and TD-DFT methods with the B3LYP/6-311G (d,p) basis set, which is well compared to experimental results. Additionally, the CAM-B3LYP/6-311++G(d,p) basis set was also employed with the TD-DFT method for UV–vis spectrum calculations. Frontier molecular orbitals, UV–vis spectra, and global reactivity …