Molecular structure, spectroscopic, quantum chemical, topological, molecular docking and antimicrobial activity of 3-(4-Chlorophenyl)-5-[4-propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl] (pyridin-4-yl) methanone

Abstract

The conjugated experimental and theoretical vibrational study of 3-(4-Chlorophenyl)-5-[4-propane -2-yl) phenyl-4, 5-dihydro-1H-pyrazole-1-yl] (pyridine -4-yl) methanone (CPPPM) molecule has been extend out and they have been dully compared with standard values in arrangement to exhibit the constancy of the results. Results of DFT analysis move out using B3LYP functional with 6-311++G (d, p) and 6-311G (d, p) basis sets, respectively. The experimental geometrical parameters were compared with theoretical data. The fundamental modes of vibrations were attributing by PED, the computed and experimental values uphold each other. The HOMO-LUMO energy allotment was computed which demonstrate the charge carry over within the molecule. Molecular Electrostatic Potential (MEP) was mapped. The UV-Vis data of the molecule were used to study the visible absorption maxima (λmax) by Time- Dependent DFT. Topological parameters at bond critical points (BCPs) have been evaluated by Quantum theory of atoms in molecules (QTAIM), Electron Localization Function (ELF) and reduced density gradient of the title molecule was investigated by the interaction of molecule . The natural bonds orbital (NBO) analysis was executed to know the transpose of electrons within the molecule and the stability, charge delocalization of the entitle molecule were deliberate. CPPPM has been picking for its antimicrobial activity and found to demonstrate antibacterial and antifungal effects. Docking simulation has been achieved.