TY - JOUR T1 - Spectroscopic and Theoretical Investigation of Pioglitazone with FT-IR, Raman, UV-Vis. and NMR TT - Pioglitazon Molekülünün Spektroskopik Özelliklerinin FT-IR, Raman, UV-Vis ve NMR Yöntemleri ile Teorik ve Deneysel Olarak İncelenmesi AU - Özdemir Öge, Tuba AU - Sağlam, Adnan AU - Özdemir, Firdevs Banu AU - Keskiner, Ali Ünsal AU - Öge, Mecit PY - 2022 DA - March DO - 10.18185/erzifbed.899259 JF - Erzincan University Journal of Science and Technology PB - Erzincan Binali Yildirim University WT - DergiPark SN - 2149-4584 SP - 30 EP - 45 VL - 15 IS - 1 LA - en AB - 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. KW - Pioglitazone KW - FTIR KW - Laser-Raman KW - Proton and Carbon-13 NMR chemical shifts KW - DFT/B3LYP N2 - 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. CR - Adhikari, L., Jagadev, S., Sahoo, S., Murthy, P., Mishra, U.S., 2012. “Development and Validation of UV-Visible Spectrophotometric Method for Simultaneous Determination of Pioglitazone Hydrochloride, Metformin Hydrochloride and Glipizide in its Bulk and Pharmaceutical Dosage Form (Tablet)”, International Journal of ChemTech Research. Vol.4, No.2 625-630. CR - Alexandar, S., Diwedi, R., Chandrasekar, M., 2010. “A RP-HPLC method for simultaneous estimation of metformin and pioglitazone in pharmaceutical formulation”, Res. J. Pharm. Biol. Chem. 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