Palladium (II) complex: Synthesis, spectroscopic studies and DFT calculations
| Autor: | Gökhan Dikmen, Deniz Hür |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Nuclear magnetic resonance spectroscopy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Toluene 0104 chemical sciences symbols.namesake chemistry.chemical_compound chemistry Electrophile Atom symbols Physical chemistry Physical and Theoretical Chemistry Fourier transform infrared spectroscopy 0210 nano-technology Raman spectroscopy Basis set Palladium |
| Zdroj: | Chemical Physics Letters. 716:49-60 |
| ISSN: | 0009-2614 |
| Popis: | Pyridine-2-Benzotriazole was synthesized by reactions of the 1H-Benzotriazol (BtH) and 2-bromopyridine and then palladium (II) complex was synthesized by the reaction of PdCl2 with Pyridine-2-Benzotriazole dissolved in toluene. Molecular structures and vibrational properties of Palladium (II) complex were carried out using FT-IR, Raman. The optimized geometric structure and vibrational wavenumbers were examined using B3LYP with SDD basis set. The structural properties were determined using NMR techniques. Further, 15N NMR spectrum was taken to determine the nitrogen atom to which the Pd atom was attached. Moreover, HOMO-LUMO levels, chemical hardness and electrophilicity were calculated. Experimental results were compared with theoretical results. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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