@article{article_414333, title={Structural characterization and DFT studies of an oxazol-5-one derivative}, journal={Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, volume={20}, pages={389–397}, year={2018}, DOI={10.25092/baunfbed.414333}, author={Aygün, Muhittin}, keywords={Oxazole-5-one,crystal structure,DFT,molecular orbitals,weak interactions}, abstract={ In this study, t he 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   <span style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: "Times New Roman";position:relative;top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language: TR;mso-fareast-language:TR;mso-bidi-language:AR-SA"> <v:shapetype id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> <v:stroke joinstyle="miter"> <v:formulas> <v:f eqn="if lineDrawn pixelLineWidth 0"> <v:f eqn="sum @0 1 0"> <v:f eqn="sum 0 0 @1"> <v:f eqn="prod @2 1 2"> <v:f eqn="prod @3 21600 pixelWidth"> <v:f eqn="prod @3 21600 pixelHeight"> <v:f eqn="sum @0 0 1"> <v:f eqn="prod @6 1 2"> <v:f eqn="prod @7 21600 pixelWidth"> <v:f eqn="sum @8 21600 0"> <v:f eqn="prod @7 21600 pixelHeight"> <v:f eqn="sum @10 21600 0"> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:f> </v:formulas> <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"> <o:lock v:ext="edit" aspectratio="t"> </o:lock> </v:path> </v:stroke> </v:shapetype> <v:shape id="_x0000_i1025" type="#_x0000_t75" style="width:36.75pt; height:14.25pt"> <v:imagedata src="file:///C:\DOCUME~1\ADMINI~1\LOCALS~1\Temp\msohtmlclip1\01\clip_image001.png" o:title="" chromakey="white"> </v:imagedata> </v:shape>    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. <o:p> </o:p> }, number={1}, publisher={Balıkesir University}