Crystal Structure, Spectroscopic and DFT Computational Studies of N-(4-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine
| Autor: | Ayşen Alaman Ağar, Şadiye Karataş, Seher Meral, Hasan Tanak |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Schiff base Infrared spectroscopy General Chemistry Crystal structure Dihedral angle 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Crystal Crystallography chemistry.chemical_compound chemistry 0103 physical sciences Thiophene General Materials Science Basis set Monoclinic crystal system |
| Zdroj: | Crystallography Reports. 65:1221-1225 |
| ISSN: | 1562-689X 1063-7745 |
| DOI: | 10.1134/s1063774520070263 |
| Popis: | A novel Schiff base compound was synthesized and characterized by IR spectroscopy and X-ray diffraction method. The compound crystallizes in monoclinic space group P21/c with Z = 4 in the unit cell. The ring systems are perfectly planar but the whole molecule is not planar. The dihedral angle between the thiophene and phenyl rings is 38.7(3)°. In the crystal, intermolecular C–H⋅⋅⋅O interactions link the molecules into a C(7) chain along the [20 $$\bar {1}$$ ] direction. The crystal packing is also stabilized by N–O⋅⋅⋅π interaction. The molecular structure and vibrational frequencies of the title compound were calculated using the DFT/B3LYP method with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies show good agreement with experimental results. |
| Databáze: | OpenAIRE |
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