Insights into Synthesis, Crystal Structure, Bioactivity and Computational Studies of Cu(II) and Zn(II) Carboxylates Containing Aminopyridine

Abstract [Cu 2 (μ‐2‐chlorobenzoato‐O,O’) 4 Cl 2 ].2(4‐DMAPH) ( 1 ) and [Zn 2 (μ‐2‐chlorobenzoato‐O,O’) 4 (4‐DMAP) 2 ] ( 2 ) (4‐DMAP=4‐Dimethylaminopyridine) were synthesized from CuCl 2 /Zn(NO) 3 ) 2 . 6H 2 O, 2‐chlorobenzoic acid and 4‐dimethylaminopyridine in methanol under reflux. Compounds were comprehensively characterized by elemental analyses, conductance measurement, spectroscopic and X‐ray diffraction studies. Complexes crystallized in the monoclinic space group P2 1 /n having dinuclear paddle‐wheel structure. DFT studies along with NCI plot, QTAIM analysis indicate presence of N−H⋯Cl, C−H⋯O, C−H⋯π interactions in 1 and CH 3 ⋯π, π⋯π and C−H⋯Cl in 2 . The charge distribution in the complexes was shown via MEP analysis. Complexes interact with CT‐DNA in moderately strong non‐intercalative mode of binding. Antimicrobial study against Shigella flexneri (B) , Streptococcus pneumoniae (K), Klebsiella pneumoniae (P) and Shigella boydii (Q) shows appreciable activity of 1 whereas compound 2 is comparatively less active. In vitro cytotoxicity study against cell lines (L‐132) exhibits moderate activity by the complexes, but compound 2 shows significant cell inhibition activity against cell lines K‐562. The complexes are emissive in nature.