Spectroscopic (FT-IR, FT-RAMAN, NMR, UV–Vis) investigations, computational analysis and molecular docking study of 5-bromo-2-hydroxy pyrimidine

Abstract

The title compound 5-bromo-2-hydroxy pyrimidine (5B2HP) was deliberated spectroscopically. Molecular geometry, vibrational wavenumbers, optimal structure, infrared intensities and Raman scattering data were calculated using the density functional theory (DFT) B3LYP method on 6–311++G(d, p) basis set. Electronic properties of the compound were evaluated from UV–visible spectra in the DMSO solution and the gas phase system. The calculated band gap energy of HOMO and LUMO shows that charge transfer existed within the molecule. The 1H and 13C (NMR) chemical shifts of the molecule were calculated by GIAO method. NBO analysis was carried out to identify the internal molecular electronic interactions and their stabilizing energies. Non-linear optical properties, molecular electrostatic energy and fukui activity were also performed. The thermodynamic properties of the title molecule at different temperatures have been calculated. Docking studies of the title compound was investigated to predict the binding orientation, affinity and activity of the compounds.