An experimental and theoretical investigation of free Oxazole in conjunction with the DFT analysis of Oxazole ⋯(H2O)n complexes

• The structural and vibrational features of Oxazole in chloroform, ethanol, and water were investigated.
• FT-IR data are recorded and compared with calculation results.
• H-bonded Oxa ⋯(H2O)n (n = 1, 2,…, 10) complexes within the PCM model are investigated.
• The interaction energies (ΔEinter) of Oxa ⋯(H2O)n complexes are calculated.

The mid-IR spectrum of Oxazole (Oxa) is recorded. This spectrum is interpreted with the help of B3LYP/6-311 ++G(d,p) calculations and potential energy distribution (PED) analysis. The experimental spectrum is concordant with the theoretical data. Geometrical parameters and the atomic charges are also theoretically obtained and presented. Solvent effects on the geometrical parameters, vibrational frequencies, and electronic properties of Oxa are analyzed theoretically in chloroform, ethanol, and water. Besides, hydrogen bonded Oxa ⋯(H2O)n (n = 1, 2,…, 10) complexes are investigated within the PCM solvation model. It is found that the interaction energies in Oxa ⋯(H2O)n complexes are influenced by the number of water molecules, and by the arrangement of water molecules.

Structural and vibrational features of Oxazole are investigated in chloroform, ethanol, and water. Bond lengths and bond angles of Oxa are only marginally changed when it solvated. Ring breath vibrations in the fingerprint region, and the CH stretchings in the functional group region are the modes significantly affected from the solvent media. In addition, H-bonded Oxa ⋯(H2O)n (n = 1, 2,…, 10) complexes are investigated within the PCM model. It is seen that the interaction energies are influenced by the number of water molecules, and by the arrangement of water molecules.Figure optionsDownload as PowerPoint slide