The assignment of the absolute configuration (AC), or chirality, of drug molecules is of utmost importance in pharmaceutical development.  Common methods for determining AC such as small molecule crystallography and NMR are sometimes unavailable.  Vibrational circular dichroism (VCD) has been adopted for determination of AC, as a compliment to these other methods.  Using density functional methods available in Gaussian09, a script handling conformer generation and calculation of spectra allowed successful assignments of AC.  We have used this technology with success to streamline medicinal and process chemistry projects.  Several case studies will be described.

Vibrational circular dichroism as a tool to assign the absolute stereochemistry of drug molecules

243rd National Meeting (2012)

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