Determining absolute configuration in flexible molecules: a case study |
| |
Authors: | Specht K M Nam J Ho D M Berova N Kondru R K Beratan D N Wipf P Pascal R A Kahne D |
| |
Institution: | Department of Chemistry, Princeton University, Princeton, NJ 08544, USA. |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|