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    STUDIA CHEMIA - Ediţia nr.2 din 2005  
         
  Articol:   THEORETICAL MODELING AND EXPERIMENTAL STUDY OF INTRAMOLECULAR HYDROGEN-BOND IN TETRAMETHYL.

Autori:  N. TOSA, A. BENDE, IOAN BRATU, I. GROSU.
 
       
         
  Rezumat:  Theoretical study on tetramethyl 3,7-dihydroxybicyclo [3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate is performed by using density functional theory (DFT) considering 6-31G basis sets. The results are compared with different experimental data obtained by using FT-IR spectroscopy in liquid state, using solvents of various polarities. Two hypothetical structures have been considered for the analysed compound: (i) one having intramolecular hydrogen bonding between OH enolic group and carbonylic oxygen from carboxylate group and (ii) the other with intramolecular hydrogen bonding between OH enolic group and methoxy oxygen from carboxylate group. The energy difference between these two possible forms is very low, suggesting a fast inter-conversion between each other. Our study was focused on the bands at 1600-1850 cm-1, and 2900-3200 cm-1 of spectrum. A reasonable agreement between theoretical and experimental data in liquid phase has been found.  
         
     
         
         
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