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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., 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.

In this study, the structural and spectroscopic characterizations (FT-IR, Laser-Raman, 1H and 13C NMR and UV-vis spectra) of cyclopentolate were performed using experimental and theoretical methods. Four conformational structures and optimized molecular geometries of the molecule were examined. The vibrational wavenumbers, proton and carbon-13 NMR chemical shifts, UV-Vis. parameters were theoretically obtained for the most stable form of the molecule and the HOMO-LUMO analyses were performed with DFT/B3LYP method at aug-cc-pVDZ basis set. The weak intra-molecular hydrogen bond interaction in O45-H46…N23 group was determined. The 1H and 13C NMR chemical shifts were experimentally and theoretically investigated. The assignments of theoretical vibrational modes were obtained using VEDA 4 software in terms of potential energy distribution (PED). The theoretically and experimentally obtained data were found to be consistent with each other.