VIBRATIONAL CIRCULAR DICHROISM SPECTRA AND NORMAL MODE ANALYSES OF THF
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Date
1990
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Ohio State University
Abstract
We have measured the vibrational circular dichroism (VCD) spectrum of $3,4-d_{2}$-tetrahydrofuran ($d_{2}$-THF) using an FTIR spectrometer. These spectra were broad and weak compared to previously studied isotopically chiral molecules but reliable features could be identified for several mid-ir bands. To interpret these spectra, a new force field for THF was developed based on an ab initio calculated force field with $C_{2}$ symmetry. For comparison, force fields with $C_{s}$ and $C_{2v}$ symmetries were also calculated. The $C_{2}$ geometry is calculated to be lowest in energy, and that force field gives the best fit after scaling to the ir and Raman data we have re-obtained from five isotopomers. Calculated VCD spectra obtained using Stephen's a priori model agree with experiment for many but not all modes. Fixed partial charge results are worse.
Description
Author Institution: Department of Chemistry, University of Illinois at Chicago