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

Year 2019, Volume: 23 Issue: 2, 411 - 418, 25.08.2019

Murat Beytur , Onur Akyıldırım , Özlem Aktaş Yokuş

https://doi.org/10.19113/sdufenbed.500767

Abstract

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.

Keywords

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

Abstract

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.

Keywords

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

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