FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one

The FT-IR and FT-Raman spectra of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one were recorded and analyzed. The fundamental vibrational wavenumbers, intensities of vibrational bands and the optimized geometrical parameters of the compound were evaluated using DFT (B3LYP) method with 6-31 G, 6-31G(d,p) basis sets.Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analysed using natural bond orbital (NBO) analysis. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP) surface. The calculated HOMO-LUMO energies also show that the charge transfer occurs within the molecule. The global reactivity parameters which are obtained by frontier molecular orbital disclose that the molecule might be bioactive. To explain the chemical selectivity or the reactivity site in the molecule, the electron density-based local reactivity descriptors such as Fukui functions were calculated. The reduced density gradient of the title molecule was investigated by the interaction of the molecule. Molecular docking studies were also described. This study may also provide a further investigation of thiazole derivatives for pharmacological importance. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The FT-IR and FT-Raman spectra of a thiazole derivative were analyzed using DFT method, revealing potential bioactivity. Various molecular properties were characterized, suggesting further investigation into the pharmacological importance of thiazole derivatives.