THE PERTURBED DEGENERATE MODE MODEL OF VIBRATIONAL CIRCULAR DICHROISM
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Publisher:Ohio State University
Vibrational circular dichroism calculations using the fixed partial charge model have been performed on a series of molecules in order to study the VCD of near-degenerate methyl vibrations in a perturbing chiral molecular environment. Starting from the symmetric molecules 1,1-dichloroethane and 1,1,1-trichloroethane, structural, potential energy and partial charge parameters are varied in directions leading to the chiral molecules 1,1-chlorofluoroethane and 1,1,1-bromochloro-fluoroethane. These computational results will be correlated to a perturbed degenerate mode model of VCD intensities.
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