A series of 2, 4, 5-trisubstituted oxazole: Synthesis, characterization and DFT modelling
| Autor: | Saminaparwin G. Shaikh, Arun L. Patel, Vinay S. Kadam |
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| Rok vydání: | 2016 |
| Předmět: |
Series (mathematics)
010405 organic chemistry Chemistry Stereochemistry Organic Chemistry Intermolecular force Crystal structure 010402 general chemistry Mass spectrometry 01 natural sciences 0104 chemical sciences Analytical Chemistry Characterization (materials science) Inorganic Chemistry Crystallography chemistry.chemical_compound X-ray crystallography Density functional theory Spectroscopy Oxazole |
| Zdroj: | Journal of Molecular Structure. 1114:181-188 |
| ISSN: | 0022-2860 |
| Popis: | A new series of 2,4,5-trisubstituted oxazole were synthesized with good yields using simple methodology. All the compounds were thoroughly characterized by IR, NMR (1H and 13C) and mass spectrometry and structures of 2-(4-butyloxyphenyl)-4,5-dimethyloxazole (5b) and 4,5-dimethyl-2-(4-(octyloxy)phenyl)oxazole(5e) were unambiguously determined by X-ray crystallography. Evidently, the crystal structures of these compounds showed C–H⋯N and C–H⋯O intermolecular interactions. The electronic structures of these compounds were also studied by DFT at B3LYP/6-311G ++ level of theory. |
| Databáze: | OpenAIRE |
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