Investigation of Structure of 3-Methyl-4-(3-benzenesulfonyloxy-4- methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one by DFT (B3LYP/mPW1PW91) and HF Methods

Abstract

3-Methyl-4-(3-benzenesulfonyloxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazole-5-one molecule is optimized by using DFT (B3LYP/mPW1PW91)/HF levels in the gas phase and 6 311G(d) the basic set. The quantum chemical and spectroscopic properties of the compound were obtained by the optimized structure. In addition, HOMO-LUMO energies (the molecular frontier orbital) are calculated by using these energies and the electronic properties of the molecule (electron affinity, electronegativity, dipole moment, chemical hardness and chemical softness etc.), mulliken atomic charges population analysis and thermodynamic parameters (gibbs free energies, enthalpy and entropy) were calculated.

Keywords

• 4,5-dihydro-1H-1,2,4-triazol-5-one
• B3LYP/mPW1PW91 and HF 6-311G(d)
• HOMO-LUMO energies

3-Metil-4-(3-benzensulfoniloksi-4-metoksibenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on molekülünün DFT(B3LYP/mPW1PW91) ve HF Yöntemleriyle Yapısının İncelenmesi

Abstract

3-Metil-4-(3-benzensulfoniloksi-4-metoksibenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on molekülü gaz fazda DFT(B3LYP/mPW1PW91)/HF düzeyi ve 6-311G(d) temel seti kullanılarak optimize edilmiştir. Bileşiğin geometrik parametreleri, kuantum kimyasal parametreleri, elektronik özellikleri, titreşim frekansları optimize edilmiş yapı üzerinden elde edilmiştir. Ayrıca HOMO-LUMO enerjileri (moleküler sınır orbital enerjileri) hesaplanmış ve bu enerjiler kullanılarak molekülün elektronik özellikleri (toplam enerjileri, elektron ilgisi, elektronegativitesi, dipol momenti, kimyasal sertlik ve kimyasal yumuşaklık vb.), mulliken atomik yükler populasyon analizi ve termodinamik parametrelerde (gibbs serbest enerjileri, entalpi ve entropi) hesaplanmıştır.0

Keywords

• 4
• 5-dihidro-1H-1
• 2
• 4-triazol-5-on
• B3LYP/mPW1PW91 ve HF 6-311G(d)

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