The experimental vibrational circular dichroism (VCD) and electronic circular dichroism (ECD) spectra were measured for the enantiomers of [1]rotaxane 1. These experimental spectra have been analyzed using predicted VCD and ECD spectra for (S, R ) or (S, S ) diastereomers using density functional theory. This comparison allowed for a definitive assignment of the absolute configuration of 1.
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