wavenumbers (near infrared, CeH stretching region).We measured
the most often used range of wavenumbers between 1800 cm1
and 1000 cm1. Since pure limonene was used, the calculations
used different solvents (chloroform and ethanol) to find a better
mimic for limonene as solvent. In addition, different levels of theory
were applied (Table 10) and the average of all calculated data
was used to construct a calculated VCD spectrum using lorentzian
line shapes with a half width at half height of 4 cm1. The calculated
and the experimental VCD spectra are shown in Figs. 6 and 7.
Calculated spectra for each conformer at different levels of theory