Synthesis, Characterization and DFT-Based Investigation of a Novel Trinuclear Singly-Chloro-Bridged...

Area of Science:

• Inorganic Chemistry
• Materials Science
• Computational Chemistry

Background:

• Copper(II) complexes exhibit diverse applications in catalysis and materials science.
• Trinuclear metal complexes offer unique structural and electronic properties.
• 1-vinylimidazole is a versatile ligand for coordination chemistry.

Purpose of the Study:

• To synthesize and characterize a novel trinuclear copper(II) complex.
• To investigate the electronic and structural properties of the synthesized complex.
• To validate computational methods for predicting complex properties.

Main Methods:

• Synthesis of the trinuclear copper(II) complex [Cu3(μ-Cl)2Cl4(1-Vim)6].
• Experimental characterization using elemental analysis, TGA, DTG, DTA, X-ray crystallography, TOF-MS, and FT-IR.
• Computational investigation using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) with the B3LYP hybrid functional.

Main Results:

• Successful synthesis and full experimental characterization of the novel trinuclear copper(II) complex.
• Detailed structural and electronic properties were elucidated through experimental techniques.
• TD-DFT calculations provided simulated UV-Vis spectra in good agreement with experimental data.
• DFT calculations confirmed structural parameters consistent with experimental findings.

Conclusions:

• The novel trinuclear copper(II) complex was successfully synthesized and characterized.
• Computational methods, particularly DFT/TD-DFT, are reliable for predicting the properties of such complexes.
• The study provides valuable insights into the structure-property relationships of copper(II) coordination compounds.