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

Abstract

In this study, the crystal and molecular structure of the compound (4-(3thiophenylmethylene)-2-(4-tolyl)oxazol-5-one) was determined by the single-crystal Xray diffraction method. In the crystal structure, molecules are linked by pairs of intermolecular C-H•••O hydrogen bonds, forming centrosymmetric dimers with the ܴ ଶ ଶ ሺ14ሻ graph-set motif. Crystal structure is also stabilized by the intramolecular weak interactions and C-O•••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.