l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

Abstract

A new copper(II) coordination polymer was synthesized from the L-isoleucine-Schiff base and characterized by elemental analysis, Fourier transform infrared (FT-IR) spectroscopy, ultraviolet− visible (UV−vis) spectroscopy, single-crystal X-ray diffraction (XRD) analysis, electronic paramagnetic resonance, and thermogravimetric analysis. XRD analysis confirmed the square planar coordination geometry of metallic centers and a zipper-like polymer structure. Vibrational, electronic, and paramagnetic spectroscopies and thermal analysis were consistent with the crystal structure. A Hirshfeld surface (HS) and density functional theory (DFT) analyses were employed to gain additional insight into interactions responsible for complex packing. The quantitative examination of two-dimensional (2D) fingerprint plots revealed, among other van der Waals forces, the dominating participation of H•••H and H•••Cl interactions in the molecular packing. The use of computational methods provided great help in detailing the supramolecular interactions occurring in the crystal, which were mainly van der Waals attractions. The electronic transition analysis helped corroborate the electronic transitions observed experimentally in the absorption spectrum. The frequency and vibrational mode analysis gave a deeper insight into the characterization of the CuL CL complex.

An all-rounder aminoguanidine based ligand, its unusual anionic zinc(ii) and cadmium(ii) coordination complexes and their biological implications

“…45 Intermolecular interactions shown on HSs use different colors to show the strength of the connections. 46,47 The 2D fingerprint plots present links between two atoms, indicating the proportion of contributions from various types of interactions. The overall fingerprint plot is the total representation of HÁ Á ÁH, BrÁ Á ÁH, CÁ Á ÁH, OÁ Á ÁH, HÁ Á ÁCl, CÁ Á ÁC, etc.…”

Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

“…The molecule exhibits a surface volume of 350.32 Å 3 and an area of 329.44 Å 2 . The globularity value of 0.729 indicates a moderately spherical structure, while the a sphericity value of 0.189 suggests that the molecule is not perfectly spherical, pointing to a degree of asymmetry in its shape [25,26].…”

Micelle-modulated reactivity of novel copper(ii) complexes with reduced l-histidine Schiff bases as mimic carboxylesterases

“…Reduced amino acid Schiff bases offered the advantage of increased stability under acidic and basic conditions in addition to greater flexibility. [30][31][32][33][34] As mentioned in the 'induced fit theory' 35 proposed by D. E. Koshland and its development theory, 36 active sites of natural enzymes for binding substrates require appropriate rigidity and flexibility. Hence, previous studies developed diverse organic ligands based on reduced amino acid Schiff bases with various coordination numbers, variable structures, and distinct functionalities.…”