Spectroscopic and Theoretical Investigation of Pioglitazone with FT-IR, Raman, UV-Vis. and NMR

Year 2022, Volume: 15 Issue: 1, 30 - 45, 27.03.2022

Tuba Özdemir Öge , Adnan Sağlam , Firdevs Banu Özdemir , Ali Ünsal Keskiner Mecit Öge

https://doi.org/10.18185/erzifbed.899259

Abstract

Geometric structures, bond lengths, bond angles, vibrational frequencies, dipole moments, proton and carbon-13 NMR isotropic chemical shifts, UV-Vis. Parameters, HOMO and LUMO energies of pioglitazone molecules were studied using Gaussian09 program with DFT/B3LYP method at the 6-311G++(2d,2p) basis set. The assignments of theoretical vibrational modes were obtained using VEDA 4 software in terms of potential energy distribution (PED). The spectroscopic characterizations of pioglitazone molecule were performed using FT-IR, Laser-Raman, and NMR chemical shift and UV-vis. experimental methods. Theoretically obtained geometric parameters, vibrational wavenumbers and NMR chemical shifts will also be compared with the experimental results.

Keywords

Pioglitazone, FTIR, Laser-Raman, Proton and Carbon-13 NMR chemical shifts, DFT/B3LYP

Supporting Institution

Bartın Üniversitesi

Project Number

2017-FEN-A-005

Thanks

This work is supported by Bartın University Research Fund project under the Project no, 2017-FEN-A-005. The author thanks to Çankırı Karatekin University Research Center for NMR, FT-IR and UV-vis analysis and Niğde Ömer Halisdemir University Center Research Laboratory for Raman analysis. The valuable helps of Assoc. Prof. Dr Halil Gökçe and Assoc. Prof. Dr Halil Oturak are also acknowledged.

Pioglitazon Molekülünün Spektroskopik Özelliklerinin FT-IR, Raman, UV-Vis ve NMR Yöntemleri ile Teorik ve Deneysel Olarak İncelenmesi

Abstract

Bu çalışmada pioglitazon molekülünün geometrik yapıları, bağ uzunlukları, bağ açıları, titreşim frekansları, dipol momentleri, proton ve karbon-13 NMR izotropik kimyasal kaymaları, UV-Vis. Parametreleri ile HOMO ve LUMO enerjileri Gaussian09 programı ve DFT/B3LYP yöntemi kullanılarak 6-311G++(2d,2p) temel setinde incelenmiştir. Teorik titreşim modlarının potansiyel enerji dağılımı (PED) üzerinden belirlenmesi VEDA 4 yazılımı ile gerçekleştirilmiştir. Pioglitazon molekülünün spektroskopik karakterizasyonu FT-IR, Lazer-Raman ve NMR kimyasal kayma ve UV-vis deneysel yöntemleri ile gerçekleştirilmiştir. Teorik olarak elde edilen geometrik parametreler, titreşimsel dalgaboyları ve NMR kimyasal kayma değerleri de aynı zamanda deneysel sonuçlarla karşılaştırılmıştır.

Keywords

Pioglitazon, FTIR, Lazer-Raman, Proton ve Carbon-13 NMR, DFT/B3LYP

Project Number

2017-FEN-A-005

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