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

A. PIRNAU1,* , V. CHIS1, M. BAIAS1, O. COZAR1, M. VASILESCU1, O. ONIGA2, S. SIMON1

Affiliation

  1. Babeş-Bolyai University, Faculty of Physics, Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania
  2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, UMF “Iuliu Haţieganu”, Cluj Napoca, Romania

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. All 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 5pNBTT 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..

Keywords

Molecular vibrations, Pharmacological compounds, FTIR, FT-Raman.

Submitted at: Nov. 1, 2006
Accepted at: March 15, 2007

Citation

A. PIRNAU, V. CHIS, M. BAIAS, O. COZAR, M. VASILESCU, O. ONIGA, S. SIMON, Experimental and DFT investigation of 5-para-nitrobenziliden- tiazolidin-2-tion-4-ona, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 3, pp. 547-550 (2007)