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    STUDIA CHEMIA - Issue no. 1 / 2011  
         
  Article:   DETERMINATION OF THE ABSOLUTE CONFIGURATION OF 3-AMINO-3-(TETRAHYDROFURAN) CARBOXYLIC ACID BY VIBRATIONAL CIRCULAR DICHROISM AND DFT CALCULATION.

Authors:  .
 
       
         
  Abstract:  

The absolute configuration of 3-amino-3-(tetrahydrofuran) carboxylic acid was determined using vibrational circular dichroism and DFT calculation. The conformation of 3-amino-3-(tetrahydrofuran) carboxylic acid in gas phase and aqueous solution was calculated, along with the vibrational circular dichroism (VCD) and infrared (IR) spectra. In addition, experimental VCD and IR spectra were collected in aqueous solution. Each calculated IR and VCD spectra was compared to the experimental spectra. The band assignment was unambiguously determined from the DFT calculation. Based on the calculation and the experimental data it was determined that the absolute configuration of the compound was (S)-enantiomer.

Keywords: VCD, absolute configuration, THF amino acid, DFT

 
         
     
         
         
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