Chemical and structural data of (1,2,3-triazol-4-yl)pyridine-containing coordination compounds
J Conradie1, M M Conradie1, K M Tawfiq2,3
1Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South Africa.
Data in Brief
|September 27, 2018
Summary
This study characterizes novel metal(II) coordination compounds with a specific triazolylpyridine ligand. The research details spectral and structural data, revealing how different transition metals influence compound properties.
Area of Science:
- Coordination Chemistry
- Materials Science
- Spectroscopy
Background:
- The study builds upon prior research on metal(II) coordination compounds.
- It focuses on the ligand 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine (L2).
Purpose of the Study:
- To characterize seven novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) coordination compounds.
- To investigate the influence of different transition metals (Mn, Fe, Co, Ni, Cu, Zn, Cd) on the ligand's spectral and structural properties.
- To provide density functional theory (DFT) data for ligand and complex conformations.
Main Methods:
- Infrared (IR) spectroscopy
- UV/Visible (UV/VIS) spectroscopy
- Nuclear Magnetic Resonance (NMR) spectroscopy (for diamagnetic complexes)
- X-ray crystallography (for Ni and Zn complexes)
- Density Functional Theory (DFT) calculations
Main Results:
- Observed shifts in IR, UV/VIS, and NMR spectral data upon metal coordination.
- Demonstrated influence of various metal ions on spectral peak positions.
- Provided solid-state structural data for Nickel (Ni) and Zinc (Zn) complexes.
- Presented DFT-calculated energies, structures, and optimized coordinates for ligand and metal complexes.
Conclusions:
- The coordination of the triazolylpyridine ligand to different transition metals results in observable spectral changes.
- The choice of metal ion significantly impacts the properties of the resulting coordination compounds.
- DFT calculations offer valuable insights into the conformational preferences and electronic structures of these complexes.
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