Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

摘要: FT-IR and FT-Raman spectra of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole were recorded analyzed. The vibrational wavenumbers computed using DFT quantum chemical calculations. data obtained from wavenumber calculations are used to assign bands experimentally. energy barriers the internal rotations about C-C bonds connecting oxadiazole adamantane benzene rings reported. geometrical parameters (DFT) title compound in agreement with XRD results. calculated HOMO LUMO energies allow atomic molecular properties they also showed that charge transfer occurs molecule. A detailed picture its interactions NBO analysis. As can be seen MEP map compound, which regions having negative potential over electro atoms, region positive phenyl adamantine remaining species surrounded by zero potential. docking studies reveal adamantyl derivative may exhibit C-South African HIV-proteas inhibitory activity.