Knowledge Bank

The vibrational circular dichroism (VCD) of S-(-)-propylene oxide (neat liquid and $CS2$ and $CCl4$ solutions) over the range $3200-650cm-1$ is reported. Dispersive VCD instrumentation incorporating $sub-77\circ K$ detectors has been utilized for these measurements. The results are compared with calculations of the VCD spectrum using Stephens' equation. SCF calculations of atomic polar and axial tensors are carried out using analaytical derivative methods for a wide range of basis sets and molecular geometries. Scaled SCF force fields calculated for a range of basis sets are used to obtain vibrational frequencies and normal coordinates.