Knowledge Bank

The title compound has been newly prepared, characterized and its infrared absorption and vibrational circular dichroism (VCD) spectra will be presented. The absorption intensities and VCD signs and magnitudes were calculated using the a priori theory of Stephens. The lowest energy conformation, as determined by ab initio energy minimization calculations, is a slightly distorted envelope form, thus deuteration gives rise to an axially and an equatorially substituted form for each isomer. An ab initio force field was determined at the $6-31G\ast \ast$ basis set level for this conformer, and normal coordinates were determined for each substituent form. Good qualitative agreement was found between the experimental and theoretical dipole strengths and rotational strengths, also calculated at the $6-31G\ast \ast$ level, when the average of the theoretical values for the two substituent forms was used. Calculations were also made for the planar conformation which corresponds to a higher energy minimum on the potential surface. These results will be compared to those with ones with a more optimized force field and one with more approximate calculations using partial charge methods.""