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l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and
Iván F Chavez-Urias1, Luis E López-González2, Damian F Plascencia-Martínez1
1Departamento de Investigación en Polímeros y Materiales, Universidad de Sonora, Calle Rosales y Blvd. Luis Encinas s/n, Col. Centro, Hermosillo, Sonora 83000, México.
ACS Omega
|July 17, 2023
Summary
Researchers synthesized a novel copper(II) coordination polymer using an l-isoleucine-Schiff base. Computational and spectroscopic analyses revealed its zipper-like structure and dominant van der Waals interactions, confirming its molecular packing.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Crystallography
Background:
- Coordination polymers offer tunable properties for various applications.
- Schiff base ligands are versatile building blocks in coordination chemistry.
- Understanding intermolecular interactions is crucial for materials design.
Purpose of the Study:
- To synthesize and characterize a new copper(II) coordination polymer.
- To elucidate the crystal structure and supramolecular interactions.
- To validate experimental findings using computational methods.
Main Methods:
- Synthesis of copper(II) coordination polymer with l-isoleucine-Schiff base.
- Characterization using elemental analysis, FT-IR, UV-vis, EPR, and TGA.
- Single-crystal X-ray diffraction (XRD) for structural determination.
- Hirshfeld surface (HS) and Density Functional Theory (DFT) analyses for interaction studies.
Main Results:
- XRD confirmed a square planar coordination geometry and a zipper-like polymer structure.
- Spectroscopic and thermal analyses were consistent with the crystal structure.
- HS and DFT analyses identified H···H and H···Cl interactions as dominant in molecular packing.
- Computational analysis corroborated experimental electronic transitions and vibrational modes.
Conclusions:
- The synthesized copper(II) coordination polymer exhibits a unique zipper-like structure.
- Van der Waals forces, particularly H···H and H···Cl interactions, govern the crystal packing.
- Integrated experimental and computational approaches provide comprehensive insights into the complex's structure and interactions.
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