A series of 2, 4, 5-trisubstituted oxazole: Synthesis, characterization and DFT modelling

作者：Kadam Vinay S; Shaikh Saminaparwin G; Patel Arun L^*

来源：Journal of Molecular Structure, 2016, 1114: 181-188.

DOI：10.1016/j.molstruc.2016.02.033

• 2-(4-alkyloxyphenyl)-4,5-dimethyloxazole
• Trisubstituted oxazole
• X-ray diffraction
• Density functional theory

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 (H-1 and C-13) 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 center dot center dot center dot N and C-H center dot center dot center dot O intermolecular interactions. The electronic structures of these compounds were also studied by DFT at B3LYP/6-311G ++ level of theory.

• 出版日期2016-6-15