Experimental and DFT investigation of 5-para-nitrobenziliden-tiazolidin-2- tion-4-ona

A. Pirnau, V. Chis, M. Baias, O. Cozar, M. Vasilescu, O. Oniga, S. Simon

Research output: Contribution to journalArticle

Abstract

The molecular vibrations of 5pNBTT were investigated by FTIR and FT-Raman spectroscopies. In parallel, quantum chemical calculations based on Density Functional Theory (DFT) are used to determine the geometrical, energetic and vibrational characteristics of the molecule. AH the possible conformers and tautomers of 5pNBTT have been analyzed by theoretical methods and their relative stability is discussed. The vibrational IR and Raman spectra of the SpNBTT molecule have been computed using DFT calculations and the experimental vibrational bands were assigned to the calculated normal modes. The molecular electrostatic potential of the molecule has been calculated and used for predicting site candidates of electrophilic attack. Overall, the very good correlation found between the experimental and theoretical vibrational data allows us to validate the structure and geometrical parameters of the molecule.

Original languageEnglish (US)
Pages (from-to)547-550
Number of pages4
JournalJournal of Optoelectronics and Advanced Materials
Volume9
Issue number3
StatePublished - Mar 2007

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Keywords

  • FT-Raman
  • FTIR
  • Molecular vibrations
  • Pharmacological compounds

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

Cite this

Pirnau, A., Chis, V., Baias, M., Cozar, O., Vasilescu, M., Oniga, O., & Simon, S. (2007). Experimental and DFT investigation of 5-para-nitrobenziliden-tiazolidin-2- tion-4-ona. Journal of Optoelectronics and Advanced Materials, 9(3), 547-550.