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

Öz

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.

Anahtar Kelimeler

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

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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