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Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline
Ewelina Krejner1, Tomasz Sierański1, Marcin Świątkowski1
1Institute of General and Ecological Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland.
Molecules (Basel, Switzerland)
|November 18, 2020
Summary
Researchers synthesized two copper coordination compounds with varying structures by adjusting synthesis parameters. Structural differences were analyzed using Hirshfeld analysis, spectroscopy, and computational methods to understand their impact on properties.
Area of Science:
- Coordination Chemistry
- Materials Science
- Computational Chemistry
Background:
- 1,10-phenanthroline is a versatile ligand in coordination chemistry.
- Bromoacetate anions and copper cations are common building blocks for metal complexes.
- Controlling molecular structure is key to tuning material properties.
Purpose of the Study:
- To synthesize two distinct copper coordination compounds from identical precursors.
- To investigate the structural and property differences between mononuclear and dinuclear copper complexes.
- To correlate structural features with UV-Vis-IR absorption and thermal behavior.
Main Methods:
- Synthesis of copper(II) coordination compounds.
- Single-crystal X-ray diffraction for structural determination.
- Hirshfeld surface analysis for intermolecular interactions.
- UV-Vis-IR spectroscopy for optical properties.
- Thermogravimetric analysis for thermal stability.
- Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.
Main Results:
- Two copper coordination compounds were successfully synthesized: a mononuclear complex and a dinuclear complex.
- Structural analysis revealed differences in coordination modes and supramolecular arrangements.
- UV-Vis-IR spectra showed distinct absorption profiles related to the compounds' structures.
- Thermal analysis indicated differences in decomposition pathways and stability.
- DFT/TD-DFT calculations provided insights into electronic transitions and their relation to structure.
Conclusions:
- The synthesis parameters significantly influence the formation of mononuclear versus dinuclear copper coordination compounds.
- Structural variations directly impact the UV-Vis-IR absorption spectra of the copper complexes.
- Hirshfeld analysis and computational methods are valuable tools for understanding structure-property relationships in coordination compounds.
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