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

Yıl 2020, Cilt: 9 Sayı: 1, 7 - 25, 13.03.2020

Hilal Medetlaibeyoğlu Özlem Aktaş Yokuş Haydar Yüksek

https://doi.org/10.17798/bitlisfen.545650

Öz

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.

Anahtar Kelimeler

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

Öz

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

Anahtar Kelimeler

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

Kaynakça

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