Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline

The Absolute Configuration (AC) of the chiral chromium complex, tricarbonyl-η6-N-pivaloyl-tetrahydroquinoline-chromium(0) has been determined using Vibrational Circular Dichroism (VCD) spectroscopy. Comparison of the VCD spectrum predicted using the Stephens equation for vibrational rotational strengths, implemented using Density Functional Theory (DFT), to the experimental VCD spectrum shows that the AC is S-(+).