Structural characterization and DFT studies of novel oxazol-5-one derivative

Muhittin Aygün


In this study, the crystal and molecular structure of the compound (4-(3-thiophenylmethylene)-2-(4-tolyl)oxazol-5-one) was determined by the single-crystal X-ray diffraction method. In the crystal structure, molecules are linked by pairs of intermolecular C–H∙∙∙O hydrogen bonds, forming centrosymmetric dimers with the  graph-set motif. Crystal and molecular structure is also stabilized by the intramolecular weak interactions and CO···π stacking interactions. Theoretical studies such as molecular geometry, frontier molecular orbitals and molecular electrostatic potential were performed using the Density Functional Theory (DFT) method B3LYP/6-311G(d,p) basis set. Geometric parameters were compared with the experimental data and it was observed that the theoretical results were in agreement with the experimental parameters.

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