Here are the results of electronic structure calculations on the enantiomers of 4benzyl2oxazolidinone, together with the computed infrared (IR) and vibrational cicular dichroism (VCD) spectra. The calculation summaries are the result of first optimizing the structures of the enantiomers at the HF/631G(d) level and then performing a singlepoint calculation on each structure at the same level of theory.
The data illustrate a number of facts about enantiomers  they have the same energy, dipole moment and vibrational spectrum, but they do differ in the signs of their VCD spectral features. This difference can be used to determine the absolute configuration of a molecule by comparing the experimental VCD, if available, to calculations on the various isomeric forms.
R Form 
S Form 


Calculation Summary for R Form  Calculation Summary for S Form 
Vibrational Frequencies for R Form 
Vibrational Frequencies for S Form 
IR and VCD Spectra for R Form 
IR and VCD Spectra for S form 
Flick Coleman 
Chemistry Department 
Date Created: February 21, 2008 
Last Modified: February 22, 2008 
Expires: September 15, 2014 
Copyright by William F Coleman 2008 