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

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

Muhittin Aygün
Sayfa
389–397
Yayın Tarihi
2018-04-11
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Geometrik parametreler deneysel verilerle karşılaştırıldı ve teorik sonuçların deneysel parametrelerle uyumlu olduğu gözlendi. 

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Bu çalışmada, (4-(3-tiyofenilmetilen)-2-(4-tolil)oksazol-5-on) bileşiğinin moleküler ve kristal yapısı tek-kristal X-ışını kırınımı yöntemiyle belirlendi.
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Temel Bulgular & Veri:Kristal yapı içerisinde moleküller, moleküller-arası C –H∙∙∙O hidrojen bağları ile bağlanarak R 2 2 14   motifi ile sentrosimetrik dimerler oluştururlar.
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Sonuç & Katkı:Geometrik parametreler deneysel verilerle karşılaştırıldı ve teorik sonuçların deneysel parametrelerle uyumlu olduğu gözlendi. 
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Oksazol-5-on · kristal yapı · YFT

Özet

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 R 2 2 14   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. 

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 R 2 2 14   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.

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Bu Makaleye Atıf Yap

Aygün, M. (2018). Yeni bir oksazol-5-on türevinin yapısal karakterizasyonu ve DFT çalışmaları. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 20 Sayı: 1, 389–397. https://doi.org/10.25092/baunfbed.414333

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