Synthesis, Molecular Structure, Spectral and Electronic Properties of 2-(3-Hydroxy-4-methoxybenzylideneamino)-5-mercapto-1,3,4- thiadiazole Compound

Abstract

In this theoretical and experimental study, the geometric parameters (bond lengths and ligand angles), vibrational frequencies, 1H-NMR and 13C-NMR spectral values and nonlinear optical (NLO) properties of the molecule of 2-(3-hydroxy-4-methoxybenzylideneamino)-5-mercapto-1,3,4-thiadiazole have been carried out. Firstly, the 2- (3-hydroxy-4-methoxybenzylideneamino) -5-mercapto-1,3,4-thiadiazole molecule was optimized using the B3LYP/HF 6-311G+(d,p) basic sets. The 1H-NMR and 13C-NMR chemical shift values of the GIAO method were calculated using the Gaussian G09W program package in DMSO phase starting from the optimized structure. Molecular vibration wave numbers were examined by using the basic set of 6-311G+(d,p) according to density function theories using HF and B3LYP standard. FT-IR (100-4000 cm-1) vibration frequencies of the relevant compound were recorded. Vibration frequencies obtained in B3LYP and HF methods were compared with experimental values and it has been observed that the closest results to experimental values were B3LYP data. Additionally, electronic properties such as HOMO and LUMO energies, molecular electrostatic potential, electron affinity, ionization potential, molecular softness, molecular stiffness, electronegativity, dipole moments and total energies of the synthesized new compound were calculated using the same set and methods.

Keywords

• 1
• 3
• 4-Thiadiazole
• theoretical
• NLO
• electronic

2-(3-Hidroksi-4-metoksibenzilidenamino)-5-merkapto-1,3,4- tiyadiazol Bileşiğinin Sentezi, Moleküler Yapısı, Spektral ve Elektronik Özelliklerinin İncelenmesi

Abstract

Bu çalışmada, 2-(3-hidroksi-4-metoksibenzilidenamino)-5-merkapto-1,3,4-tiyadiazol molekülünün geometrik parametreleri (bağ uzunlukları ve bağ açıları), titreşim frekansları, 1H-NMR ve 13C-NMR spektral değerleri ve doğrusal olmayan optik (NLO) özellikleri üzerine teorik ve deneysel bir çalışma gerçekleştirilmiştir. Öncelikle, 2-(3-hidroksi-4-metoksibenzilidenamino)-5-merkapto-1,3,4-tiyadiazol B3LYP/HF 6-311G+(d,p) temel setleri kullanılarak optimize edilmiştir. GIAO yöntemine göre 1H-NMR ve 13C-NMR kimyasal kayma değerleri optimize edilmiş yapıdan başlanarak DMSO fazında Gaussian G09W program paketi kullanılarak hesaplanmıştır. Molekülün titreşim dalga sayıları HF ve B3LYP standardı kullanılarak yoğunluk fonksiyonu teorilerine göre 6-311G+(d,p) temel seti vasıtasıyla incelenmiştir. İlgili bileşiğin FT-IR (100-4000 cm-1) titreşim frekansları kaydedilmiştir. B3LYP ve HF yöntemlerinde elde edilen titreşim frekansları deneysel değerler ile mukayese edilmiş ve deneysel değerlere en yakın sonuçların B3LYP verilerinin olduğu gözlemlenmiştir. Ek olarak, sentezlenmiş yeni bileşiğin HOMO ve LUMO enerjileri, moleküler elektrostatik potansiyeli, elektron ilgisi, iyonlaşma potansiyeli, moleküler yumuşaklık, moleküler sertlik, elektronegatiflik, dipol momentleri ve toplam enerjileri gibi elektronik özellikleri aynı set ve yöntemler kullanılarak hesaplanmıştır.

Keywords

• 1 3 4-Tiyadiazol
• NLO
• teorik
• elektronik

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