Spectroscopic (FT-IR, 1H and 13C NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N (2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one …

Abstract

In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000–400 cm−1(Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical calculations were performed by using density functional theory (DFT) method using 6-31G (d, p) and 6-311G (d, p) basis sets. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The first order hyperpolarizability and related properties (μ and α) for ARNO were also calculated. Stability of the molecule has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges of the title compound has been carried out by the same method and basis sets. Finally, molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been evaluated.