Yeni bir oksazol-5-on türevinin yapısal karakterizasyonu ve DFT çalışmaları

Bu çalışmada, (4-(3-tiyofenilmetilen)-2-(4-tolil)oksazol-5-on) bileşiğinin moleküler ve kristal yapısı tek-kristal X-ışını kırınımı yöntemiyle belirlendi. Kristal yapı içerisinde moleküller, moleküller-arası C–H∙∙∙O hidrojen bağları ile bağlanarak motifi ile sentrosimetrik dimerler oluştururlar. Kristal yapı ayrıca zayıf molekül içi etkileşmeler ve C–O···π istiflenme etkileşmeleri sayesinde kararlıdır. Teorik çalışmalar (moleküler geometri, frontier moleküler orbitaller ve moleküler elektrostatik potansiyel) Yoğunluk Fonsiyonu Teorisi (YFT) metodu ile ve B3LYP/6-311G(d,p) baz seti kullanılarak gerçekleştirildi. Geometrik parametreler deneysel verilerle karşılaştırıldı ve teorik sonuçların deneysel parametrelerle uyumlu olduğu gözlendi.

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

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 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.

Keywords:

Oxazole-5-one, crystal structure, DFT, molecular orbitals weak interactions,

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