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  • Title: Determining absolute configuration in flexible molecules: a case study.
    Author: Specht KM, Nam J, Ho DM, Berova N, Kondru RK, Beratan DN, Wipf P, Pascal RA, Kahne D.
    Journal: J Am Chem Soc; 2001 Sep 19; 123(37):8961-6. PubMed ID: 11552802.
    Abstract:
    Assigning absolute configuration of molecules continues to be a major problem. Determining absolute configuration in conformationally flexible systems is challenging, even for experts. Here, we present a case study in which we use a combination of molecular modeling, solution NMR, and X-ray crystallography to illustrate why it is difficult to use solution methods alone for configuration assignment. For the case examined, a comparison of calculated and experimental optical rotatory dispersion (ORD) data provides the most straightforward way to assign the absolute configuration.
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