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 (ARNO)

• Published in: Journal of molecular structure 2017-11, Vol.1147, p.569-581
• Main Authors: Toubal, K., Boukabcha, N., Tamer, Ö., Benhalima, N., Altürk, S., Avcı, D., Chouaih, A., Atalay, Y., Djafri, A., Hamzaoui, F.
• Format: Article
• Language: English
• Subjects: DFT; Frontier molecular orbitals; FT-IR; Nonlinear optic; UV–Vis
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2017.06.102

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. [Display omitted] •Spectroscopic properties of ARNO were examined by FT-IR, UV–Vis and DFT methods.•The complete assignments are performed on the basis of PED.•Stability of the molecule and charge delocalization were analyzed by using NBO analysis.•The nonlinear optical properties have been evaluated for the different conformation.•Effect of temperature on various thermodynamic properties has been reported.