Bazı Sentezlenmiş 3-Arilamino-5-[2-(Sübstitüe Edilmiş 1-İmidazol) Etil 1]-1,2,4-Triazol Türevlerinin Teorik İncelenmesi

Yıl 2023, Cilt: 28 Sayı: 1, 76 - 91, 30.04.2023

Aybek Yiğit , Zeynep Şilan Turhan

https://doi.org/10.53433/yyufbed.1123076

Cited By: 1

Öz

Bu çalışmada, sekiz adet 1,2,4-triazol türevinin kimyasal, doğrusal olmayan optik özellikleri ve antibakteriyel aktivite parametrelerini elde etmek için kuantum kimyasal hesaplamaları yapılmış ve yorumlanmıştır. Ayrıca, sekiz bileşiğin en kararlı yapıları, yoğunluk fonksiyonel teorisinde B3LYP/6-311++G(d,p) kullanılarak optimize edilerek bulunmuştur. Optimize edilmiş moleküllere ait sonuçlardan yola çıkarak HOMO-LUMO enerjileri ve bu enerji değerlerinden hesaplanan kimyasal parametreler (I.iyonizasyon potansiyeli, A: elektron ilgisi, ΔE enerji aralığı, χ: elektronegatiflik, σ: moleküler yumuşaklık, η: moleküler sertlik, ω: elektrofilik indeks, ε: nükleofilik indeks, μ: kimyasal potansiyel) değerleri belirlendi.

Anahtar Kelimeler

Antimikrobiyal, DFT, Doğrusal olmayan optik özellikler, İmidazol, Kimyasal parametreler, 1,2,4-triazole

Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives

Öz

In this study, quantum chemical calculations were made and interpreted to obtain chemical, nonlinear optical properties and antibacterial activity parameters of eight 1,2,4-triazole derivatives. In addition, the most stable structure was found in the B3LYP/6-311++G(d,p) method by optimizing the density functional theory of eight compounds. Based on the results of optimized molecules, HOMO-LUMO energies and chemical parameters calculated from these energy values (I.ionization potential, A: electron affinity, ΔE energy gap, χ: electronegativity, σ: molecular softness, η: molecular hardness, ω: electrophilic index, ε: nucleophilic index, μ: chemical potential) values were determined.

Anahtar Kelimeler

Antimicrobial, Chemical Parameters, DFT, Imidazole, Nonlinear Optical Properties, 1,24-triazole

Kaynakça

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