Electronic structure, vibrational (FT-IR and FT-Raman), UV–Vis and NMR analysis of 5-(4-(2-(5-ethylpyridin-2-yl) ethoxy) benzyl) thiazolidine-2,4-dione by quantum chemical method

Abstract

Abstract The vibrations of 5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl) thiazolidine-2,4-dione(C19H20N2O3S) were investigated. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000–400 cm−1 and 4000–50 cm−1 respectively. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP method with 6–31G(d,p) and 6–311G(d,p) basis sets for optimized geometry. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. UV–Vis spectrum of the title molecule was recorded and the electronic properties such as HOMO and LUMO energies were determined by Time-Dependent Density Functional Theory approach. The electrostatic potential surfaces, polarizability, NBO and thermodynamic properties of the title compound were discussed.