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

Murat BEYTUR; Onur AKYILDIRIM; Sevda MANAP; Haydar YÜKSEK

Makale detayları

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

Yazarlar:

Murat BEYTUR | Onur AKYILDIRIM | Sevda MANAP | Haydar YÜKSEK

Yayıncı:

Igdir University

Dergi:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 4, pp.229-238

Belge Tipi:

Makale

Yayın Tarihi:

12/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000465638

Sıklık:

Üç Aylık

eISSN:

2536-4618

Özet:

 


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.

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Makale detayları

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

Yazarlar: Murat BEYTUR | Onur AKYILDIRIM | Sevda MANAP | Haydar YÜKSEK

Yayıncı: Igdir University

Dergi: Journal of the Institute of Science and Technology 2018 Vol.8 Issue 4, pp.229-238

Belge Tipi: Makale

Yayın Tarihi: 12/2018

Belge Dili: Türkçe

Document ID (Org No.): 2000465638

Sıklık: Üç Aylık

eISSN: 2536-4618

Sayı

Yazarlar:

Murat BEYTUR | Onur AKYILDIRIM | Sevda MANAP | Haydar YÜKSEK

Yayıncı:

Igdir University

Dergi:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 4, pp.229-238

Belge Tipi:

Makale

Yayın Tarihi:

12/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000465638

Sıklık:

Üç Aylık

eISSN:

2536-4618