Search

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]

Three neutral Cu(I) complexes bearing 2,6‐dimethylphenyl isocyanide (CNXyl) and different triatomic pseudohalogens (SCN−, OCN− and N3−) as ligands were efficiently synthesized and characterized. The solid‐state structures were unambiguously determined through single‐crystal X‐ray diffraction, revealing unexpected bridging coordination modes in the case of OCN− and N3−. All the complexes were tested for azide‐alkyne cycloaddition (CuAAC), showing interesting catalytic activity towards the formation of 1,4‐disubstituted‐1,2,3‐triazoles for the cyanato and the azido Cu(I) complexes. Both species afforded yields above 90% with 0.5 mol% of catalyst at 50°C for 24 h. Several alkynes and azides were tested using the more active azido Cu(I) complex, affording the corresponding triazoles in high yields. The azido Cu(I) complex also induced the intramolecular CuAAC in the presence of dimethyl acetylenedicarboxylate and benzyl bromide/phenylacetylene. [ABSTRACT FROM AUTHOR]

Two architecturally dissimilar coordination complexes, namely, C1 = [CuL1(NO2)]2 and C2 = [CuL2(NO3)] (L1 = (4‐bromo‐2‐[(2‐isobutylaminoethylimino)methyl]phenolate and L2 = (4‐bromo‐2‐[(2‐propylaminoethylimino)methyl]phenolate) have been synthesized from two different organic ligand backbones. The synthesized complexes have been identified using some common techniques like elemental analysis, FT‐IR spectroscopy, and single‐crystal X‐ray analysis. The X‐ray structural analysis revealed that C1 is a dinuclear complex realized through one bridging nitrite anion, whereas for C2, nitrate anions bridge the complexes to accomplish a 1D coordination polymer. C1 and C2 when slashed down by rapid and green mechanical method by using a simple hand grinding technique, mortar and pestle, resulted in NC1 and NC2 nanoparticles, whose average size was characterized by PXRD, SEM, and DLS. As far as we know, this is the first report where the nano‐formulation has been used while maintaining the structural integrity of the Schiff base complex. The proliferative properties of these complexes have been assessed in vitro using human lung carcinoma cell line A549. Being a polymer, the number of metal centers in NC2 is much higher; accordingly, this complex is more vital in terms of biological activity in comparison with NC1. [ABSTRACT FROM AUTHOR]