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

Iván F. Chavez-Urias, Luis E. López-González, Damian F. Plascencia-Martínez, Juventino J. García, Marcos Flores-Alamo, Rocío Sugich-Miranda, Felipe Medrano, Lorenzo A. Picos-Corrales, Karla Alejandra López-Gastélum*, Enrique F. Velázquez-Contreras, Fernando Rocha-Alonzo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


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 CuLCL complex.

Original languageEnglish
Pages (from-to)24601-24614
Number of pages14
JournalACS Omega
Issue number27
StatePublished - 11 Jul 2023

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© 2023 The Authors. Published by American Chemical Society.


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