| The absolute configuration assignments of organic molecules by the comparison of experiment with computed chiroptical response are a useful tool in chemistry. However, such assignments are challenging to perform if the molecule has optical rotation less than 100 deg cm2/dmol. Two strategies to improve the reliability of such assignments are explored. The pH dependence of the optical rotation and circular dichroism of α–chiral carboxylic acids, the Clough–Lutz–Jirgenson effect, is analyzed at a molecular level. Second, chiroptical ‘sector maps’ are computed for oxirane and enone chromophores, including illustrative examples for their interpretation. |
