Comprehensive study of a novel cobalt(II) complex: Synthesis, X-ray crystal structure, Hirshfeld surface analysis, computational quantum investigations, and molecular docking insights
No Thumbnail Available
Date
2025
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
The design of metal complexes that combine structural sophistication with biological relevance has become a
cornerstone of modern coordination chemistry. In this study, we present the synthesis and comprehensive
characterization of a novel cobalt(II) complex, [Co(phen)
2
2
(
η-bz)]⋅2bzH⋅NO
3
(1), featuring a distorted six-
coordinate octahedral geometry, stabilized by two 1,10-phenanthroline and one benzoate ligands. The crystal
structure was elucidated using single-crystal X-ray diffraction, revealing a robust supramolecular network
strengthened by various non-covalent interactions, including C
H⋯O, O
H⋯O hydrogen bonds, and
π
π
stacking between aromatic rings. Density functional theory (DFT) calculations, employing the B3LYP/3-21G
basis set, provided further insight into the optimized geometry and electronic properties, with a close match
to experimental observations. Hirshfeld surface analysis quantified the intermolecular interactions, and molec
ular electrostatic potential (MEP) maps highlighted the reactive sites of the complex. Additionally, molecular
docking studies demonstrated a strong binding affinity between the cobalt complex and Klebsiella pneumoniae
receptors (PDB ID: 6RD3), suggesting potential antibacterial properties. This cobalt complex offers new insights
into the structure–activity relationships of transition metal complexes and presents promising avenues for the
development of novel therapeutic agents targeting multidrug-resistant bacteria. The findings from this study also
pave the way for further exploration of cobalt complexes in catalytic and biomedical applications