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Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-(2-methylnaphthyl) methyl sulfoxide.

We report the determination of the absolute configuration (AC) of the chiral sulfoxide, 1-(2-methylnaphthyl) methyl sulfoxide, 1, using vibrational circular dichroism (VCD) spectroscopy. The VCD of 1 has been measured in the mid-IR spectral region in CCl(4) solution. Analysis employs the ab initio DFT/GIAO methodology. DFT calculations predict two stable conformations of 1, E and Z, Z being lower in energy than E by <1 kcal/mol. In both conformations the S-O bond is rotated from coplanarity with the naphthyl moiety by 30-40 degrees. The predicted unpolarized absorption ("IR") spectrum of the equilibrium mixture of the two conformations permits assignment of the experimental IR spectrum in the mid-IR spectral region. The presence of both E and Z conformations is clearly evident. The VCD spectrum predicted for S-1 is in excellent agreement with the experimental spectrum of (-)-1, unambiguously defining the AC of 1 as R(+)/S(-).