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Journals / Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2023 / Cilt: 28 Sayı: 1

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

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

Aybek YİĞİT
Zeynep Şilan TURHAN
Pages
76–91
Publication Date
2023-04-30
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Antimikrobiyal · DFT · Doğrusal olmayan optik özellikler

Abstract

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.

Özet

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.

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Cite This Article

YİĞİT, A., TURHAN, Z. Ş. (2023). Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 28 Sayı: 1, 76–91. https://ajindex.com/articles/936818

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