Send to

Choose Destination
J Am Chem Soc. 2001 Sep 19;123(37):8961-6.

Determining absolute configuration in flexible molecules: a case study.

Author information

Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.


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.

[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Chemical Society
Loading ...
Support Center