Abstract The organometallic compound [Pd (C-bzan) (SCN) (dppp)] {bzan=N-benzylideneaniline, dppp = 1,3-bis(diphenylphosphino)propane} with antimycobacterial activity was studied by the Handy’s OPTX modification of Becke’s exchange functional by using the Vosko, Wilk, and Nusair 1980 correlation functional (III) quantum chemical approach. The theoretical geometric parameters showed that the coordination geometry of the palladium atom is square planar, through two phosphorus atoms of the dppp ligand, one terminal thiocyanate ligand and one bzan molecule coordinated as a monodentate ligand by the C7 atom. The molecular electrostatic potential map, the highest occupied molecular orbital and the lowest unoccupied molecular orbital were used in an attempt to identify key structural features of the molecule that are necessary for its biological activity and to investigate the interaction with the molecular receptor. For the infrared spectrum, the comparison between the calculated values and literature data shows a good agreement between the theoretical results and the experimental data.
Keywords [Pd(C-bzn)(SCN)(dppp)] compound; Mycobacterium tuberculosis; Density functional theory study; Molecular electrostatic potential map; Infrared spectrum.