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

Hilal Medetalibeyoğlu; Onur Akyıldırım; Haydar Yüksek

Araştırma Makalesi

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

Yıl 2019, Cilt: 6 Sayı: 1, 13 - 27, 30.06.2019

Hilal Medetalibeyoğlu , Onur Akyıldırım , Haydar Yüksek

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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