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In this paper, two novel Cu(II) complexes [CuL(S‐1‐amino‐2‐propanol)] (R1) and [CuL(S‐2‐amino‐1‐propanol)] (R2) have been synthesized and characterized using Fourier transform infrared (FT‐IR), thermogravimetric analysis (TGA), high‐resolution mass spectrometry (HR‐MS), scanning electron microscopy (SEM) and single crystal X‐ray diffraction (SCXRD) technique. The single‐crystal XRD analyses show that compounds R1 and R2 crystallized in triclinic and monoclinic crystal systems with P‐1 and P21 space groups, respectively. The τ5 parameter values of R1 and R2 confirmed distorted square pyramidal geometry around Cu(II) centre. The compounds R1 and R2 possess 2D polymeric chains with (4,4)IIIa and 2C1 topology, respectively. The non‐covalent interactions and electrostatic properties were investigated using Hirshfeld surface analysis and density functional theory (DFT). DFT calculations revealed higher stability of R1 over R2. The presence of strong hyper conjugative interactions in carbon–carbon and carbon–nitrogen bonds has been confirmed by natural bond orbital (NBO) analysis. Time‐dependent (TD)‐DFT calculations were also performed to determine the excited state properties. Based on theoretical calculations, the simulated spectra showed absorption maxima at 506 and 743 nm for both complexes. Antimicrobial assays revealed that R1 is significantly antimicrobial against Pseudomonas aeruginosa at 512 and 256 μg/mL for Staphylococcus aureus, correspondingly. Serum binding studies of R1 confirm the existence of instinctive bonding interactions due to negative values on account of ∆G, ∆S and ∆H obtained from thermodynamics studies. In silico molecular dynamics and docking approaches have been used to validate the experimental findings of anti‐microbial assay and serum binding studies. A high dock score for R1 over R2 revealed the high binding energy of the former with bacterial protein. It was found that the protein‐ligand complex remained stable throughout the dynamic simulation process, and substantial interactions between R1 and bovine serum albumin were observed. [ABSTRACT FROM AUTHOR]

In this paper, bis-monodentate Schiff base ligand (2,4-Cl-ba)2bn and its 1D copper(I) coordination polymer [Cu2(μ-(2,4-Cl-ba)2bn)(μ-I2)]n are synthesized and characterized by the elemental analysis (CHN), FT-IR and 1H NMR spectroscopy. Their crystal structure is determined from the single crystal X-ray diffraction analysis. The thermal behavior of the complex is studied using thermogravimetry in order to evaluate its thermal stability and thermal decomposition pathway. The X-ray results show that the free Schiff base ligand (2,4-Cl-ba)2bn is centrosymmetric and coordinated to copper(I) ions via two iminic nitrogen atoms as a bis-monodentate bridging ligand. The coordination geometry around the copper ions is a distorted triangle formed by one nitrogen and two iodine atoms. The distance between the two symmetry-related copper atoms is very short: 2.4756(8) Å. [ABSTRACT FROM AUTHOR]

• One-dimensional chloro-bridged coordination polymer of Cu(II) ion was prepared. • Cu(II)-based polymer displayed a supramolecular structure via hydrogen bonds. • The Cu(II) polymer displays ferromagnetic behavior within the 1-D chain. • The copper(II) species cleaves sc DNA through oxidative pathways. A new coordination polymer, [Cu(pmaeOH)Cl 2 ] n , based on the copper(II) ion and 2-(2-pyridine-2-ylmethylamino)ethanol (pmaeOH) ligand was obtained from a methanol solution. The coordination polymer was characterized by elemental analysis, infrared spectroscopy, X-ray single-crystal diffraction, magnetic susceptibility measurements, and DNA cleavage effect. The crystal structure of the polymer consisted of a one-dimensional (1-D) chain with each copper(II) atom six-coordinated (by three nitrogen atoms and three chlorine atoms) in a severely distorted octahedral geometry. The polymer exhibited ferromagnetic behavior within the 1-D chain (J = 6.35 cm−1) through the long bond distances of copper(II) and chloride ions. The copper(II) complex cleaves sc DNA through oxidative pathways, where the reactive oxygen species (ROS) involved in DNA cleavage are the superoxide radical (⋅O 2 –), singlet oxygen (1O 2), and hydrogen peroxide (H 2 O 2). This paper reports the new synthesis of a ferromagnetically coupled polymer bridged with a chloride ion and its DNA cleavage effect for molecular memory devices and DNA repair applications. A new coordination polymer, [Cu(pmaeOH)Cl 2 ] n , displays a one-dimensional zigzag chain structure, ferromagnetic behavior within the 1-D chains as well as cleavage of sc DNA through oxidative pathways. [Display omitted] [ABSTRACT FROM AUTHOR]