5-Merkapto-2-(3-metil-tiyofen-2-il-metilidenamino)-1,3,4-tiyadiazol Bileşiğinin Sentezi, Karakterizasyonu ve DFT Hesaplamaları

Öz

5-Merkapto-2-(3–metil–tiyofen-2–il-metiliden-amino)-1,3,4-tiyadiazol bileşiği sentezlenmiş ve IR, 1H-NMR ve 13C-NMR spektroskopik yöntemleri ile karakterize edilmiştir. Sentezlenen bileşiğin geometrik optimizasyonu Gaussian G09W yazılımı kullanılarak DFT/B3LYP yöntemi ve 6-311G+(d,p) temel seti yapılmıştır. Elde edilen optimize yapıdan molekülün geometrik yapıları, titreşim dalga sayıları, 1H ve 13C nükleer manyetik rezonans kimyasal kayma değerlerinin kuantum kimyasal hesaplamaları elde edilmiştir. Bu değerler ile deneysel spektroskopik değerler karşılaştırılmıştır. Teorik değerlerin deneysel değerleri desteklediği gözlemlenmiştir. İlaveten, ilgili bileşiğin, çizgisel olmayan optik özellikleri; tek nokta enerji hesabında polar hesapları yapılarak polarizebilite ve hiperpolarizebilite değerleri hesaplanmıştır. Son olarak, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metotlar ve aynı set kullanılarak hesaplanmıştır.

Anahtar Kelimeler

• B3LYP
• GIAO
• Tiyadiazol
• Polarizebilite
• Hiperpolarizebilite
• 6-311G+(d.p)

Synthesis, Characterization and DFT Calculations of 5-Mercapto-2-(3-methylthiophene-2-yl-methylidenamino)-1,3,4-thiadiazole

Öz

5-Mercapto-2-(3-methyl-thiophene-2-yl-methylidenamino)-1,3,4-thiadiazole compound was synthesized, and it was characterized by IR, ¹H-NMR and ¹³C-NMR spectroscopic methods. Geometrical optimization of the synthesized compound was carried out by DFT/B3LYP method and 6-311G+(d,p)basic sets by using Gaussian GO9W computer software. From the optimized structure, the geometric structures of the molecule, vibration wave numbers, quantum chemical calculations of ¹H and ¹³C nuclear magnetic resonance chemical shift values were obtained. These values were compared with experimental spectroscopic values. It was observed that theoretical values support the experimental values. Additionally, polarizability and hyperpolarizability values of non-linear optical characteristic of the related compounds were calculated using polar calculations in single point energy account. Finally, Mulliken atomic charges, HOMO-LUMO energies, dipol moments, total energies, ionization potential, electron information, molecular softness, molecular stiffness and electronegative characteristics were calculated by using the same methods and same sets.

Anahtar Kelimeler

• B3LYP
• GIAO
• Thiadiazole
• Polarizability
• Hyperpolarizability
• 6-311G+(d.p)

Kaynakça

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