Vibrational circular dichroism study of [3R,4R]-dideuteriocyclobutane-1,2-dione. Preliminary comparison of experiment and calculations

Abstract

The preparation, infrared absorption and vibrational circular dichroism (VCD) spectra of the title compound are presented. The absorption intensities and VCD signs and magnitudes were calculated using an ab initio force field and the a priori theory of Stephens, both carried out with a 6-31G** basis set at the SCF level. Excellent agreement was found between theory and experiment for the single-signed VCD seen in the CH ( + ) and C—D ( − ) stretching regions. As predicted, no VCD was detectable in the CO stretching region. The mid-IR VCD pattern from 1300 to 900 cm −1, consisting of two large negative bands and several weak positive bands, was well represented by the calculations.