INVESTIGATION OF TAUTOMERIC STRUCTURES OF 6-AZA-2-THIOURACIL-5-CARBOXYLIC ACID USING VIBRATIONAL SPECTROSCOPY ALONG WITH DFT THEORETICAL METHOD

Gökhan DİKMEN

doi:https://doi.org/10.18038/estubtda.765162

Makale detayları

INVESTIGATION OF TAUTOMERIC STRUCTURES OF 6-AZA-2-THIOURACIL-5-CARBOXYLIC ACID USING VIBRATIONAL SPECTROSCOPY ALONG WITH DFT THEORETICAL METHOD

Yazarlar:

Gökhan DİKMEN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2021 Vol.22 Issue 1, pp.23-35

Belge Tipi:

Makale

Yayın Tarihi:

3/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000416866

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.765162

Özet:

 

Molecular structure, tautomeric forms, vibrational modes, optic and electronic properties of 6-Aza-2-thiouracil-5-carboxylic acid (6A2T5CA) molecule were characterized by FT-IR, Raman, UV-VIS spectral methods and DFT method. The experimental results Show that FT-IR and Raman spectroscopic methods could be used to determine the different tautomeric forms of 6A2T5CA molecule clearly. Although title molecule has different tautomeric forms such as oxo and hydroxy because of inter molecular interactions, it has other tautomeric forms, as well due to intra molecular interaction of functional groups within the molecule. In particular, such structures change between each other depending on the solvent. Differences in some vibrational bands were observed in IR and Raman spectra of the molecule which were dissolved in ethanol and water and the solid form. These differences were observed especially in N-H and O-H functional groups. In addition, vibrational modes, optimized structures, energy values, electronic transitions and HOMO-LUMO energy values of tautomeric forms were calculated using B32LYP/6-311G(2d,2p) level of theory. Experimentally obtained results were compared with theoretically obtained results and it was indicated that there was a good agreement between each other. It was also observed that the molecule has a different tautomeric form when it was dissolved in ethanol, however the molecule has another tautomeric form when it was dissolved in water.

 


Molecular structure, tautomeric forms, vibrational modes, optic and electronic properties of 6-Aza-2-thiouracil-5-carboxylic acid (6A2T5CA) molecule were characterized by FT-IR, Raman, UV-VIS spectral methods and DFT method. The experimental results Show that FT-IR and Raman spectroscopic methods could be used to determine the different tautomeric forms of 6A2T5CA molecule clearly. Although title molecule has different tautomeric forms such as oxo and hydroxy because of inter molecular interactions, it has other tautomeric forms, as well due to intra molecular interaction of functional groups within the molecule. In particular, such structures change between each other depending on the solvent. Differences in some vibrational bands were observed in IR and Raman spectra of the molecule which were dissolved in ethanol and water and the solid form. These differences were observed especially in N-H and O-H functional groups. In addition, vibrational modes, optimized structures, energy values, electronic transitions and HOMO-LUMO energy values of tautomeric forms were calculated using B32LYP/6-311G(2d,2p) level of theory. Experimentally obtained results were compared with theoretically obtained results and it was indicated that there was a good agreement between each other. It was also observed that the molecule has a different tautomeric form when it was dissolved in ethanol, however the molecule has another tautomeric form when it was dissolved in water.

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Makale detayları

INVESTIGATION OF TAUTOMERIC STRUCTURES OF 6-AZA-2-THIOURACIL-5-CARBOXYLIC ACID USING VIBRATIONAL SPECTROSCOPY ALONG WITH DFT THEORETICAL METHOD

Yazarlar: Gökhan DİKMEN

Yayıncı: Eskisehir Technical University

Ana Başlıklar: Astronomi ve ilgili bilimler

Dergi: Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2021 Vol.22 Issue 1, pp.23-35

Belge Tipi: Makale

Yayın Tarihi: 3/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000416866

pISSN: 2667-4211

DOI: https://doi.org/10.18038/estubtda.765162

Sayı

Yazarlar:

Gökhan DİKMEN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2021 Vol.22 Issue 1, pp.23-35

Belge Tipi:

Makale

Yayın Tarihi:

3/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000416866

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.765162