Some Theoretical Calculations on 3-Methyl-4-(4-carboxybenzylidenamino)- 4,5-dihydro-1H-1,2,4-triazol-5-one

Abstract

In this paper, the optimization of 3-methyl-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4- triazol-5-one was performed by using DFT (B3LYP/B3PW91) and 6-31++G(d,p) basis set. Starting with optimized structure, 1H-NMR chemical shift values of the compound were calculated in DMSO and CCl4 solvents media by using GIAO and CSGT methods. UV-vis and IR frequency values of the molecule were calculated and the relationship between experimental and theoretical results were evaluated. Also, the bond angles, dihedral angles, bond lengths, electronic properties, mulliken atomic charges, HOMO-LUMO energies and MEP maps of the molecule were measured by using the same basis set and method.

Keywords

• 1H-1.2.4-triazol-5-on
• Gaussian09W
• 6-31++G(d
• p)
• GIAO
• CSGT
• B3LYP

3-Metil-4-(4-karboksibenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on Üzerine Bazı Teorik Hesaplamalar

Abstract

Bu çalışmada, 3-metil-4-(4-karboksibenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiğinin DFT (B3LYP/B3PW91) ve 6-31++G(d,p) temel seti kullanılarak optimizasyonu gerçekleştirilmiştir. Bileşiğin optimize yapısı kullanılarak GIAO ve CSGT metotları ile DMSO ve CCl4 çözücü ortamında 1H-NMR kimyasal kayma değerleri hesaplanmıştır. Molekülün UV-vis ve IR frekans değerleri hesaplanmış ve deneysel sonuçlar ile arasındaki ilişki değerlendirilmiştir. Ayrıca, molekülün bağ açıları, dihedral açıları, bağ uzunlukları, elektronik özellikleri, mulliken atomik yükleri, HOMO-LUMO enerjileri ve MEP haritaları aynı temel set ve metot kullanılarak hesaplanmıştır. 

Keywords

• 1H-1.2.4-triazol-5-on
• Gaussian09W
• 6-31++G(d,p)
• GIAO
• CSGT
• B3LYP
• B3PW91

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