"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

Experimental and theoretical investigation of 5-para-fluoro-benziliden-tiazolidin-2tion-4-ona

M. BAIAS1,* , A. PÎRNAU1, V. CHIS1, O. COZAR1, M. VASILESCU1

Affiliation

  1. Babes-Bolyai University, Faculty of Physics, Kog lniceanu 1, RO-400084 Cluj-Napoca, Romania

Abstract

The 5-para-fluoro-benziliden-tiazolidin-2-tion-4-ona molecule was recently synthesized in the Department of Pharmaceutical Chemistry, UMF “Iuliu Hatieganu” Cluj-Napoca, and it was shown to be a very efficient antibiotic that has a superior activity to ampicilin on beta-hemolytic Streptococcus. The molecular vibrations of 5pFBTT were investigated in polycrystalline sample, at room temperature, by Fourier Transform Infrared Spectroscopy (FT-IR), IR-ATR and FT-Raman spectroscopy. 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 have been considered and analyzed by theoretical methods. All the experimental vibrational bands of 5pFBTT were assigned to normal modes on the basis of DFT calculations at the B3LYP and BLYP levels of theory in conjunction with the standard 6-31G(d) basis set. Using a uniform scaling of calculated frequencies, a very good correlation was obtained between the experimental and theoretical vibrational data..

Keywords

Fluoro-benziliden-tiazolidin, FTIR spectroscopy, FT-Raman spectroscopy, Density functional theory.

Submitted at: Oct. 14, 2005
Accepted at: Jan. 26, 2006

Citation

M. BAIAS, A. PÎRNAU, V. CHIS, O. COZAR, M. VASILESCU, Experimental and theoretical investigation of 5-para-fluoro-benziliden-tiazolidin-2tion-4-ona, Journal of Optoelectronics and Advanced Materials Vol. 8, Iss. 1, pp. 205-207 (2006)