relation: http://d-scholarship-dev.library.pitt.edu/20473/
title: Determining absolute configuration in flexible molecules: A case study
creator: Specht, KM
creator: Nam, J
creator: Ho, DM
creator: Berova, N
creator: Kondru, RK
creator: Beratan, DN
creator: Wipf, P
creator: Pascal, JA
creator: Kahne, D
description: 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.
date: 2001-09-19
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/20473/1/licence.txt
identifier:   Specht, KM and Nam, J and Ho, DM and Berova, N and Kondru, RK and Beratan, DN and Wipf, P and Pascal, JA and Kahne, D  (2001) Determining absolute configuration in flexible molecules: A case study.  Journal of the American Chemical Society, 123 (37).  8961 - 8966.  ISSN 0002-7863     
relation: 10.1021/ja0104406