A Novel ZnII Complex Bearing Two Monodentate (4-Methoxyphenyl)[(1E, 2E)-3-phenylprop-2-en-1-ilidene] Schiff Bases: Crystal Structure and DFT Study
| Autor: | Emanoel Hottes, Guilherme P. Guedes, Andressa Esteves-Souza, Carlos Mauricio R. Sant'Anna, Giuliano M. Cordeiro, Marcelo H. Herbst |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Schiff base
Denticity Article Subject 010405 organic chemistry Tetrahedral molecular geometry General Chemistry Crystal structure 010402 general chemistry 01 natural sciences 0104 chemical sciences Hybrid functional Crystal lcsh:Chemistry chemistry.chemical_compound Crystallography chemistry lcsh:QD1-999 Basis set Monoclinic crystal system |
| Zdroj: | Journal of Chemistry, Vol 2019 (2019) |
| ISSN: | 2090-9071 2090-9063 |
| Popis: | A novel ZnII complex bearing two monodentate (4-methoxyphenyl)[(1E, 2E)-3-phenylprop-2-en-1-ilidene] Schiff bases was synthesized and investigated both in the solid state by single-crystal X-ray diffraction, elemental analysis, and FTIR and in solution by 1H NMR spectroscopy. The complex crystallizes in the P21/c monoclinic space group. The asymmetric unit contains one ZnII ion coordinated to two Schiff base ligands and two chloride ions, in a distorted tetrahedral geometry. The title complex was also investigated by DFT, using the hybrid functional B3LYP with basis set 6-31G++, which reproduced the geometry and structural features of the complex in the crystal, and was used to assign the main bands in the FTIR spectrum. In solution, the complex maintains its integrity against decomposition to the parent reagents. |
| Databáze: | OpenAIRE |
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