The spectroscopic and structural data of compounds 1 and 2 have been calculated by using 6- 31G(d,p) basis set with density functional method (DFT/B3LYP) and Hartree-Fock method (HF) and compared with experimental values.
📌 3 Key Takeaways
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Objective & Hypothesis:In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges of 3-phenyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) and 1-acetyl-3-benzyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (2) have been investigated by using Gaussian 09W program.
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Key Findings & Data:In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges of 3-phenyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) and 1-acetyl-3-benzyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (2) have been investigated by using Gaussian 09W program.
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Conclusion & Impact:The spectroscopic and structural data of compounds 1 and 2 have been calculated by using 6- 31G(d,p) basis set with density functional method (DFT/B3LYP) and Hartree-Fock method (HF) and compared with experimental values.
In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges of 3-phenyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) and 1-acetyl-3-benzyl-4-[4-(dimethylamino)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (2) have been investigated by using Gaussian 09W program. The spectroscopic and structural data of compounds 1 and 2 have been calculated by using 6- 31G(d,p) basis set with density functional method (DFT/B3LYP) and Hartree-Fock method (HF) and compared with experimental values.
Özet
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.
YÜKSEK, H., AYTEMİZ, F., MEDETALİBEYOĞLU, H., BAHÇECİ, Ş. (2016). Investigation of Theoretical Properties of 4,5-Dihydro-1H-1,2,4-triazol-5-one Derivates by Using DFT/B3LYP and HF Methods. Nevşehir Bilim ve Teknoloji Dergisi, Cilt: 5 - Sayı: 2, 46–64. https://ajindex.com/articles/793770