Spectroscopic, DFT and antimicrobial activity of Zn(II), Zr(IV), Ce(IV) and U(VI) complexes of N,N- chelated 4,6-bis (4-chlorophenyl)-2-amino-1,2-dihydropyridine-3-carbinitrile

Four novel metal complexes of 4,6-bis (4-chlorophenyl)-2-amino-1,2-dihydropyridine-3-carbinitrile (H2L) with Zn(II), Zr(IV), Ce(IV) and U(VI) were synthesized. The structure was elucidated using elemental analysis, melting point, molar conductivity; spectroscopic techniques (IR, H-1 NMR, UV-Vis., mass spectra) as well as thermo gravimetric analysis. The spectroscopic data proved that H2L chelated with the metal ions as a bidentate ligand through N-amino and N-carbinitrile atoms. The molecular structure of the complexes was determined using density functional theory (DFT). The central metal ion in each complex is six-coordinate and the angles around it vary from 62.74 degrees to 166.46 degrees; these values agree with distorted octahedral geometry. The calculated total energy of the complexes found in the region - 406.342 to -459.717 au and the dipole moment change from 4.675 to 13.171D. The antibacterial and antifungal activities of the ligand, metal salts and complexes were estimated on some microorganisms. The complexes showed significant antibacterial profile in comparison to the free ligand.