Raman optical activity: Spectral simulation of the conformer dependent CCl stretching vibrations in 1-chloro-2-methylbutane

The atom dipole interaction model for Raman optical activity is utilized to evaluate certain chirality parameters for 1‐chloro‐2‐methylbutane. The necessary normal coordinates and the associated vibrational frequencies for the CCl stretching motion of all nine conformers of this molecule are evaluated. The Raman optical activity spectrum as well as the ordinary Raman spectrum pertaining to CCl stretching vibrations are simulated and compared with the corresponding experimental spectra. Favorable agreement between the calculated and experimental results is obtained except for the overall strength of the ROA spectra where the calculated results are more than an order of magnitude smaller.