Vibrational and Molecular Structural Investigations of Pioglitazone Combined Study of Experimental and Quantum Chemical Calculations (Density Functional Theory)

Abstract

The Fourier transform-Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of (RS)-5-(4-[2-(5-ethylpyridin-2-yl) ethoxy] benzyl) thiazolidine-2,4-dione (pioglitazone) were studied in the region of 4000-100 cm-1 and 4000-400 cm-1 respectively. The theoretical spectral investigation of pioglitazone are also carried out by using density functional theory (DFT) with 6-31G (d,p) basis set. Experimental and theoretical values are compared. The entire vibrational assignments were carried out on the basis of the potential energy distribution (PED) of the vibrational modes using VEDA 4 program. The optimized geometry of the compound was calculated from the DFT-B3LYP. HOMO-LUMO energy gap has been calculated. The molecular geometry parameters like bond angle and bond length have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The Mullikan atomic charges have been computed. The molecular electrostatic potential (MEP) are also carried out to study the molecular interactions in the title molecule.

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

“…Attia, et al (2013) studied the thermal analysis of some antidiabetic pharmaceutical compounds such as pioglitazone hydrochloride (PTZ), rosiglitazone maleate (RGZ), glibenclamide (GBD) and glimepiride (GMP) (Attia et al, 2013). Few studies on the density functional theory study (DFT) of pioglitazone haVE been encountered in the related literature (Rajesh et al, 2018;Thirunavukkarasu et al, 2018). The theoretical spectral investigation of pioglitazone were performed using density functional theory (DFT) with 6-31G (d,p) basis set by Rajesh et al (2018).…”

“…Few studies on the density functional theory study (DFT) of pioglitazone haVE been encountered in the related literature (Rajesh et al, 2018;Thirunavukkarasu et al, 2018). The theoretical spectral investigation of pioglitazone were performed using density functional theory (DFT) with 6-31G (d,p) basis set by Rajesh et al (2018). The vibrational frequencies of C 19 H 20 N 2 O 3 S were obtained theoretically with 6-31G(d,p) and 6-311G(d,p) basis sets for optimized geometry by Thirunavukkarasu et al (2018).…”