Kombinierte Anwendung von NOE-Experiment und Molekül-Mechanik-Rechnungen zur Lösung eines stereochemischen Problems

✍ Scribed by Peter Bigler; Marina Tintelnot

• Book ID: 102258220
• Publisher: John Wiley and Sons
• Year: 1987
• Tongue: German
• Weight: 444 KB
• Volume: 70
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.19870700821

✦ Synopsis

Combined Application of NOE Experiment and Force-Field Calculations for the Solution of a Stereochemical Problem

The determination of NO effects using modern NMR techniques yields valuable information on internuclear distances in molecules. The correct interpretation of these effects in highly flexible molecules with anisotropic internal motions can be improved in rcliability and efficiency by the concomitant application of force Geld calculation. The evaluation ofan additional parameter from the results of such a calculation, which can directly be correlated with the experimental data, is demonstrated. Nevertheless, inherent problems in both the NOE measurements and molecular mechanics should be taken into account for a careful interpretation of the results. ' ) Die C-Atom-Numerierung in Fig. 1 entspricht nicht den IUPAC-Regeln. *) Im Uhrzeigersinn ('clockwise') gemessen