chapter  8
Comparison of Experimental and Calculated Spectra
Pages 22

The central theme in deriving the molecular structural information from chiroptical spectra rests in the comparison of experimental spectra with those predicted using reliable quantum chemical calculations. If the chiroptical spectrum predicted for a molecule of a given configuration (weighted for possible conformations) matches the corresponding experimental spectrum measured for the sample, then the configuration used for the predictions is assigned to the molecules constituting the experimental sample. The word “match” is important, because it is possible to evaluate the comparison between experimental and predicted spectra either qualitatively or quantitatively. These different levels of interpretations are summarized in Sections 8.1 and 8.2.