Zinc(II) Complex Containing Oxazole Ring: Synthesis, Crystal Structure, Characterization, DFT Calculations, and...

Area of Science:

• Coordination Chemistry
• Materials Science
• Computational Chemistry

Background:

• Benzoxazole derivatives are important heterocyclic compounds with diverse applications.
• Metal complexes offer tunable properties for various scientific fields.
• Understanding metal-ligand interactions is crucial for designing new materials.

Purpose of the Study:

• To synthesize and characterize a novel zinc(II) complex with a 5-chloro-2-methylbenzoxazole ligand.
• To elucidate the structural, electronic, and bonding properties of the synthesized complex.
• To investigate intermolecular interactions influencing the crystal packing.

Main Methods:

• Synthesis of dichloridobis(5-chloro-2-methyl-1,3-benzoxazole)-zinc(II) complex.
• Characterization using elemental analysis, molar conductivity, FT-IR, UV-Vis, and single-crystal X-ray diffraction (XRD).
• Computational studies including Density Functional Theory (DFT) and Natural Bond Orbital (NBO) analysis.

Main Results:

• The complex exhibited a 1:2 metal-to-ligand ratio with a distorted tetrahedral geometry around the zinc(II) ion.
• DFT calculations confirmed the optimized geometry and provided insights into frontier orbital energies (HOMO/LUMO).
• NBO analysis revealed charge distribution changes upon complexation, and Hirshfeld surface analysis identified significant H...Cl/Cl...H and H...H intermolecular interactions.

Conclusions:

• A novel Zn(II) complex with 5-chloro-2-methylbenzoxazole ligand was successfully synthesized and structurally characterized.
• The electronic structure and bonding characteristics were investigated using DFT and NBO methods.
• Intermolecular interactions play a key role in the crystal packing of the synthesized complex.