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    STUDIA PHYSICA - Issue no. 2 / 2002  
         
  Article:   STRUCTURE AND VIBRATIONAL FREQUENCIES OF 5-(4 BROM-PHENYL)-FURAN-2 CARBALDEHIDE: DENSITY FUNCTIONAL THEORY STUDIES.

Authors:  T. ILIESCU, FLORIN-DAN IRIMIE, M. BOLBOACA, CSABA PAIZS, IOAN BRATU, R. PACURARIU, WOLFGANG KIEFER. 		 
       
         
  Abstract:  Infrared and FT-Raman 5-(4-brom-phenyl)-furan-2 carbaldehide were recorded and analyzed. Theoretical calculations at the BPW91/6-311+G levels of theory were performed for the two, syn- and anti-form rotational isomers. Anti-form isomer was found to be more stable than syn-form by 0.795kJ mol-1. Temperature dependence at the intensity corresponding to the C=O stretching vibration confirms the results obtained by theoretical calculations that, anti-form isomer is most stable one. The theoretical H=0.845 kJ mol-1 value is close to the experimental H=0.726 kJ mol-1 value obtained by temperature dependence of the C=O stretching mode coresponding to the anti– and syn-form.  
         
     
         
         
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