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

Yıl 2018, Cilt: 20 Sayı: 1, 389 - 397, 11.04.2018

Muhittin Aygün

https://doi.org/10.25092/baunfbed.414333

Öz

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. 

Anahtar Kelimeler

Oksazol-5-on, kristal yapı, YFT, moleküler orbitaller, zayıf etkileşmeler

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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