Molecular Structure, DFT, Vibrational Spectra with Fluorescence Effect, Hirshfeld Surface, Docking Simulation and Antioxidant Activity of Thiazole Derivative

Abstract

Abstract2‐(4‐methylphenoxy)‐N‐(4‐(4‐bromophenyl) thiazol‐2‐yl) acetamide compound was obtained via a multistep synthesis sequence processes, which is characterized by 1H NMR, 13C NMR and its three‐dimensional structure has been confirmed by single crystal X‐ray diffraction method. The supramolecular structure of the molecule revealed the stability of crystal packing with diverse intermolecular interactions. Density functional theory calculations (DFT) at B3LYP 6–311++G(d,p) level has been used to predict the molecular geometry and were in good agreement with the experimental data. Moreover, the theoretical calculations were carried out to appraise the electronic structure, vibrational spectra, natural bond orbital analysis, molecular electrostatic potential, frontier molecular orbitals and global reactivity descriptors. Raman spectra with fluorescence effect was examined with visible and near IR excitation wavelengths. Hirshfeld surface and energy framework analysis revealed the important intermolecular contacts and interaction energies. The antioxidant activity of this synthesized compound was predicted by in silico docking study on human peroxiredoxin 5 protein. The potential antioxidant activity was investigated by 1,1‐diphenyl‐1‐picrylhydrazyl (DPPH) free radical screening and compared with standard drug ascorbic acid.