Synthesis, structure, photophysical properties and biological activity of a cobalt(II)‎ coordination complex with 4,40-bipyridine and porphyrin chelating ligands

Abstract EN

A new bioactive material of cobalt(II) with 5,10,15,20-tetrakis[4 (benzoyloxy)phenyl] porphyrin (TPBP) and bpy ligands ([Co"(TPBP) (bpy)₂] 1) has been synthesized and characterized by Single-crystal X-ray diffraction (SCXRD), spectroscopic methods and quantum-chemistry calcu lations.

In the crystalline structures of six coordinated Co(II) [Co"(TPBP) (bpy)2] 1, linear 1D poly meric chains were observed in which all the porphyrin units are aligned parallel to each other.

The crystal packing is stabilized by inter-and intramolecular C-H.

O and C-HN hydrogen bonds, and by weak C-H.

Cg interactions.

Interestingly, NBO-Second-order perturbation theory anal ysis, carried out at the UB3LYP/6-31G(d)/SDD DFT level of theory, demonstrated that a two center bond between the nitrogen atoms and the cobalt ions (Co) was not found, the Co-Npy/bp interactions are coming from an electronic delocalization between the Npy/Nop filled orbitals to the anti-bonding LP*(4) and LP*(5) metal NBOs.

Mass spectroscopy, and elemental analysis were also investigated to confirm the molecular structure.

The downfield shift and the peak broadening of the axial ligand resonances observed in the 'H NMR indicated the contiguity to the paramag netic Co(II) center.

Additionally, the photophysical properties have been evaluated by UV-visible