Structural, Spectroscopic Investigations And Molecular Docking Analysis Of Benzilic Acid

Abstract

In the present study, a detailed quantum chemical investigation was performed to explore the structural, vibrational, and topological characteristics of the title compound. The molecular geometry was optimized using Density Functional Theory (DFT) at the B3LYP/6-311++G(d,p) level, and the corresponding structural parameters were determined. Natural Bond Orbital (NBO) analysis revealed significant intra- and intermolecular interactions, confirming the compound’s bioactive potential. The HOMO–LUMO analysis was done in order to confirm the pharmaceutical nature of molecule. The experimental FT-IR and FT-Raman spectra were recorded and found to be in good agreement with the theoretical vibrational frequencies analyzed using VEDA software. Non-Covalent Interaction (NCI) analysis highlighted the presence of both strong and weak intermolecular forces, while Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF), Localized Orbital Locator (LOL), and Atoms in Molecules (AIM) analyses identified the reactive regions and electron density distribution of the molecule. Drug-likeness evaluation suggested favorable pharmacological properties, supporting the compound’s potential as an active therapeutic agent. Molecular docking studies were also carried out.