Molecular Docking, Vibrational, Structural and Electronic Studies of 5-(4-Butoxybenzylidene)-2-[3-(4-Chlorophenyl)-5[4-(Propan-2-Yl)-4,5-Dihydro-1H-Pyrazol-1-Yl]-1,3-Thiazol-4(5H)-One

Abstract

Spectroscopic and structural investigations of 5-(4-Butoxybenzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)-4, 5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one are presented by using experimental (FT-IR and FT-Raman) spectra and theoretical (Density functional theory) calculations. The optimized geometrical assignments were made on the basis of potential energy distribution. The molecular electrostatic potential map was used to detect the electrophilic and nucleophilic sites in the molecule. The directly calculated ionization potential (I), electron affinity (A), electronegativity (c), electrophilic index (w), hardness (h) and chemical potential (µ) are all correlated from HOMO-LUMO energies with their molecular properties. The reduced density gradient of the title molecule was investigated by the interaction of molecule. Molecular docking studies were also described.