Ligational, DFT modeling and biological properties of some new metal complexes with 3‐(bromoacetyl)coumarin and 1,10‐phenanthroline

The synthesis and characterization of Mn (II), Fe (II), Co (II), Ni (II), Cu (II) and Zn (II) complexes with 3‐(bromoacetyl)coumarin (BAC) in presence of 1,10‐phenanthroline (Phen) were reported and described by elemental analysis, molar conductivity, FT‐IR, UV–Vis and effective magnetic moments. TG and DTG have been applied to study the decomposition mechanisms for BAC, Phen and their complexes. The analytical results and spectral studies showed that BAC and Phen act as bidentate ligands via oxygen of α, β‐unsaturated ketone and oxygen of lactone carbonyl of coumarin and two pyridyl nitrogen atoms of Phen. Octahedral geometries have been proposed for all complexes and the kinetic parameter (E*, ΔH*, ΔS* and ΔG*) were calculated using Coats‐Redfern (CR) and Horowitz‐Metzeger (HM) methods. DFT calculations (bond lengths, bond angles, total energy, heat of formation, dipole moment and the lowest energy model structures) have been determined. The antibacterial activities for synthesized complexes were assayed against some selected bacterial and the complexes displayed a very highly significant against L. monocytogens. The complex (F) has a very highly significant against S. aureus, L. monocytogens and B. cereus.The octahedral structure of complex (A) by using DFT calculations.