Measurement and model calculations of the vibrational circular dichroism spectrum of 6,8-dioxabicyclo[3.2.1]octane

Abstract

Also presented here for the same region are the complete assignment of the vibrational bands, and the calculated absorption and VCD intensities, based on a previously obtained harmonic ab initio 3-21G force field which was scaled and refined to fit 195 observed frequencies of the title compound and five analogues. Relative absorption intensities are predicted successfully by the atomic polar tensor expression (APT), but not with the fixed partial charge model (FPC)