A DFT-based study on CFBP: Structural, solvent spectroscopic analysis and ligand protein interaction with the antipsychotic characteristics

Abstract

This study employs density functional theory (DFT) to investigate the structural, spectroscopic, and pharmacological properties of 4-chloro-4′-fluoro butyrophenone (CFBP). Using the B3LYP method with a 6–311++G(d,p) basis set, we optimized the molecular geometry and analyzed vibrational frequencies. Experimental and theoretical Fourier-transform infrared (FTIR), Raman, and nuclear magnetic resonance (NMR) spectra show strong agreement, validating the computational models. Mulliken population analysis and molecular electrostatic potential mapping reveal charge distribution and reactive sites. Natural bond orbital (NBO) analysis highlights charge delocalization and stabilization energies. HOMO-LUMO gap, UV–Vis spectral transitions, and ADMET profiling confirm the molecule’s electronic and pharmacokinetic properties. Molecular docking studies reveal a binding energy of −5.1 kcal/mol, suggesting strong ligand–protein interaction with potential antipsychotic activity. These findings establish CFBP as a promising candidate for therapeutic applications.