Solution conformation of longifolene and its precursor by NMR and ab initio calculations

✍ Scribed by Gopal Subramaniam; Sasan Karimi; David Phillips

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 319 KB
• Volume: 44
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1908

✦ Synopsis

Abstract

We describe the conformation and stereospecific ^1^H and ^13^C chemical shift assignments of longifolene 1 and its penultimate precursor 2 through the combined use of ab initio calculations and experimental NMR techniques. The predicted stable conformation for both compounds was similar and adopts a twisted chair conformation at the seven‐membered ring where C4 lies on top of the exocyclic double bond. The calculated chemical shifts for the stable conformation agree well with the experimental values. Copyright © 2006 John Wiley & Sons, Ltd.