Bazı Organik Elektrolüminesans 2-[3-(Metil/Etil/p-Metilbenzil)-5-okso-1H-1,2,4-triazol-4(5H)-yl]-izoindolin-1,3-dionlar'ın Yoğunluk Fonksiyon Teorisi ile Elektronik Özelliklerinin Belirlenmesi

Yıl 2021, Cilt: 8 Sayı: 2, 185 - 197, 31.12.2021

Murat Beytur , Zeynep Şilan Turhan , Haydar Yüksek

https://doi.org/10.48138/cjo.1032713

Öz

Son zamanlarda bilim adamlarının ilgisini çeken 4,5-dihidro-1H-1,2,4-triazol-5-on türevlerinin potansiyel organik elektrominesans özellikleri tartışılmaktadır. Bu heterosiklik organik bileşiklerin elektronik özellikleri hesaplama yöntemleriyle incelenmiştir. Hesaplama işlemleri Windows işletim sistemlerinde çalışan yüksek performanslı sunucu sistemleri ile yapılmıştır. . 2-[3-(metil/etil/p-metilbenzil)-5-okso-1H-1,2,4-triazol-4(5H)-il]-izoindolin-1,3-dionların geometrileri GaussView 5.0 bilgisayar programı kullanılarak çizilmiştir. Teorik hesaplamalar Gaussian09W programı kullanılarak yapılmıştır. Daha sonra teorik hesaplamalarla optimize edilen moleküllerin HOMO-LUMO şekilleri elde edilmiştir. Her molekülün HOMO-LUMO enerji farkı (ΔE) eV cinsinden hesaplanmıştır. Sonuçlar ilgili literatürden elde edilen değerlerle karşılaştırılmıştır. Bu çalışmada kullanılan DFT (Yoğunluk Fonksiyonu Teorisi) yönteminin B3LYP 6-311G++(d,p) ve CAMB3LYP 6-311G++(d,p) temel set hesaplamalarından elde edilen teorik ve simülasyon sonuçlarına göre; HOMO-LUMO enerji farklılıkları incelendiğinde, çalışılan ilgili moleküller arasından optoelektronik özelliklere sahip olabilecek potansiyel moleküllerin olduğu belirlenmiştir. Bu yüzden, çalışmanın optoelektronik malzemelerin elde edilmesi açısından sentetik organik kimya prosedürlerine ışık tutması beklenmektedir. Organik elektronik cihazlar, optoelektronik özellikleri nedeniyle oldukça dikkat çekicidir. Bu cihazlar üç ana başlık altında incelenebilir. Bunlar organik ışık yayan diyot (OLED), organik ince film transistörler (OTFT) ve organik güneş pilleridir. Bu cihazlar genellikle birbiri üzerine yerleştirilmiş anot-organik malzeme-katot tabakaları şeklinde yapılandırılmıştır.

Anahtar Kelimeler

1.2.4-Triazol-5-on, Organik Işık Yayan Diyot, Elektrolüminesan Moleküller

Determination of The Electronic Properties of Some Organic Electroluminescent 2-[3-(Methyl/Ethyl/p-Methylbenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl]-isoindoline-1,3-diones with Density Function Theory

Öz

The potential organic electroluminescent properties of 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives that have recently attracted much of the scientists' interest is discussed. The electronic features of these heterocyclic organic compounds are examined with computational methods. The calculation operations were conducted with the high-performance server systems running on Windows operating systems. The geometries of the studied molecules were plotted using the GaussView 5.0 computer program. Theoretical calculations were conducted using the Gaussian09W program. Then, the HOMO-LUMO shapes of the molecules that were optimized with theoretical calculations were obtained. The HOMO-LUMO energy difference (ΔE) of each molecule was calculated in terms of eV. The results were compared with the values obtained from relevant literature. According to the theoretical and simulation results obtained from the B3LYP 6-311G++(d,p) and CAMB3LYP 6-311G++(d,p) basic set calculations of the DFT (Density Functional Theory) method used in this study; when the HOMO-LUMO energy differences were examined, it was determined that from among the studied candidate molecules, there were potential molecules that have/could have optoelectronic features. Therefore, it is expected that the study will shed light on synthetic organic chemistry procedures in terms obtaining optoelectronic materials. Organic electronic devices are quite remarkable due to their optoelectronic features. These devices can be examined under three main headings. These are organic light emitting diode (OLED), organic thin-film transistors (OTFT) and organic solar cells. These devices are usually structured in the form of anode-organic material-cathode layers placed on top of each other.

Anahtar Kelimeler

1.2.4-Triazol-5-one, Organic Light Emitting Diode, Electroluminescent Molecules, Density Functional Theory.

Kaynakça

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