Özlem AKTAŞ-YOKUŞ, Hilal MEDETALİBEYOĞLU, Haydar YÜKSEK

3-Metil-4-(3-benzensulfoniloksi-4-metoksibenzilidenamino)-4,5-dihidro-1H1,2,4-triazol-5-on molekülünün DFT(B3LYP/mPW1PW91) ve HF Yöntemleriyle Yapısının İncelenmesi

3-Metil-4-(3-benzensulfoniloksi-4-metoksibenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on molekülü gazfazında DFT(B3LYP/mPW1PW91)/HF metotları ve 6-311G(d) temel seti kullanılarak optimize edilmiştir.Bileşiğin, kuantum kimyasal ve spektroskopik özellikleri optimize edilmiş yapı kullanılarak elde edilmiştir. AyrıcaHOMO-LUMO enerjileri (moleküler sınır orbital enerjileri) hesaplanmış ve bu enerjiler kullanılarak molekülünelektronik özellikleri (elektron ilgisi, elektronegativitesi, dipol momenti, kimyasal sertlik ve kimyasal yumuşaklıkvb.), mulliken atomik yükler populasyon analizi ve termodinamik parametreleri (gibbs serbest enerjileri, entalpive entropi) hesaplanmıştır.

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

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.

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