Publications [#232039] of David N. Beratan

Journal Articles

  1. Specht, KM; Nam, J; Ho, DM; Berova, N; Kondru, RK; Beratan, DN; Wipf, P; Pascal, RA; Kahne, D, "Determining absolute configuration in flexible molecules: a case study.", Journal of the American Chemical SocietySeptember,, 2001, 123(37), 8961-8966 [11552802], [doi].
    (last updated on 2025/04/17)

    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.