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Structural characterization and DFT study of bis-{(
Md Serajul Haque Faizi1, Necmi Dege2, James Pogrebetsky3
1Department of Chemistry, Langat Singh College, Babasaheb Bhimrao Ambedkar Bihar University, Muzaffarpur, Bihar, India.
Acta Crystallographica. Section E, Crystallographic Communications
|September 19, 2018
Summary
This study details a new cadmium coordination complex involving l-tyrosine and 1,10-phenanthroline. The complex forms a 3D network structure through hydrogen bonding, characterized by spectroscopy and DFT studies.
Area of Science:
- Coordination Chemistry
- Crystal Engineering
- Supramolecular Chemistry
Background:
- L-tyrosine derivatives are versatile ligands in coordination chemistry.
- 1,10-phenanthroline is a common chelating agent in metal complexes.
- Understanding metal-ligand interactions is crucial for designing novel materials.
Purpose of the Study:
- To synthesize and characterize a novel cadmium(II) coordination complex.
- To investigate the crystal structure and hydrogen bonding network.
- To explore the coordination behavior of l-tyrosine-derived ligands with cadmium.
Main Methods:
- Single crystal X-ray diffraction analysis.
- Infrared (IR) and 1H Nuclear Magnetic Resonance (NMR) spectroscopy.
- Density Functional Theory (DFT) calculations.
Main Results:
- A new cadmium(II) complex, [Cd(C16H16O3)2(C12H8N2)]·4H2O, was synthesized.
- The cadmium ion is six-coordinated in a distorted octahedral geometry.
- Intramolecular hydrogen bonds and intermolecular O-H⋯O hydrogen bonds form a 3D network structure.
Conclusions:
- The study successfully elucidated the coordination mode and crystal packing of the cadmium complex.
- The l-tyrosine-derived ligand and 1,10-phenanthroline effectively chelate the cadmium ion.
- The hydrogen bonding interactions play a significant role in stabilizing the 3D network structure.
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