4-Benzilidenamino-4,5-dihidro-1H-1,2,4-triazol-5-on Türevlerinin Antioksidan Aktivitelerinin Teorik Olarak İncelenmesi

Irak, Zeynep Turhan; Beytur, Murat

doi:10.21597/jist.481990

Cited by 8 publications

(5 citation statements)

References 36 publications

(2 reference statements)

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“…Although there are no experimental data for FTIR, the computational values available can be considered significant due to the compatibility between the experimental and computational NMR data, which will be seen in the following sections. Even so, some important points should be underlined [33,34]. 1-The peak, which refers -O-H group's stretching, appears in 3629 cm −1 , 3884 cm −1 , 3393 cm −1 and 3124 cm −1 (mode 195), according to method, respectively [35].…”

Section: Ft-ir Vibrational Analysismentioning

confidence: 99%

A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

Kunduracıoğlu

2023

Applied Sciences

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This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results were exhibited as tables. Some calculated results, such as HOMO-LUMO boundary orbitals and electrostatic potential map, were also given as graphics and pictures.

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Section: Ft-ir Vibrational Analysismentioning

confidence: 99%

A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

Kunduracıoğlu

2023

Applied Sciences

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“…Therefore, it is important to investigate the boundary MOs of a molecule and to know which atoms contribute to these orbitals. The most important reason for this is; reactivity centers are determined by these energy schemes (Turhan Irak et al, 2019;Fukui, 1982).…”

Section: Frontier Orbitalsmentioning

confidence: 99%

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

Yiğit

Turhan

2023

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Bu çalışmada, literatürde çalışmalara konu olan 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. Bu kapsamda çalışma kapsamında, bilimsel araştırmalara konu olan sekiz bileşiğin yoğunluk fonksiyonel teorisi kullanılarak optimize edilerek en kararlı yapı B3LYP/6-311++G(d,p) yönteminde bulunmuştur. literatürde çalışmalar. Optimize edilmiş moleküler sonuçlardan elde edilen 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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“…If the predicted frequencies are scaled to account for the approximation handling of electron correlation, for basis set shortcomings, and for the anharmonicity, density functional theory calculations (DFT) are said to provide excellent vibrational frequencies of organic compounds [49,50]. Several publications in the literature have discussed the calculation of the chemical shift of the Nuclear Magnetic Rezonans using quantum-chemistry techniques [51][52][53][54][55]. However, it was suggested that the single-point calculation of magnetic shielding by DFT methods was combined with a quick and accurate geometry-optimization procedure at the molecular mechanics level because as molecular size increases, computing-time limitations are introduced for obtaining optimized geometries at the DFT level [51].…”

Section: Introductionmentioning

confidence: 99%

Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives

İslamoğlu

2023

ijbch

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In this study, molecular geometric optimization of five 4,5-dihydro-1H-1,2,4-triazol-5-one derivative compounds was obtained using Density Functional Theory, (DFT, B3LYP)/ Hartree Fock, (HF, B3LYP) methods on the basis set of 6-311G (d,p) in order to find the most stable geometric shape of the studied compounds. FT-IR and UV-vis spectral values were performed by using gauge independent atomic orbital (GIAO) methods with Gaussian G09W package program. IR frequency datas of investigated five compounds were calculated in gas phases and are multiplied with appropriate scala factors. The identification of the calculated IR data was performed in the veda4f program. In addition, bond angles, bond lengths, dipole moments, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy and total energy, mulliken charges and molecular electrostatic potential (MEP) of five compounds were calculated using same methods and set.

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4-Benzilidenamino-4,5-dihidro-1H-1,2,4-triazol-5-on Türevlerinin Antioksidan Aktivitelerinin Teorik Olarak İncelenmesi

Cited by 8 publications

References 36 publications

A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

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

Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives

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