Determination of absolute configurations from vibrational circular dichroism: (+)-2-methylthiirane-3,3-d2

Abstract Experimental vibrational circular dichroism (VCD) spectra for the dextrorotatory enantiomer and theoretical VCD spectra obtained with localized molecular orbital theory using 6-31G* basis set for the (R) configuration of 2-methylthiirane-3,3-d 2 in the 700–1500 cm −1 region are presented. The observed and predicted VCD signs are in very good agreement suggesting that the dextrorotatory enantiomer has the (R) configuration. This conclusion is also supported by the optical rotational data.